Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: Exactly this many — page 12

Seven friezes, seventeen wallpapers, fourteen lattices, two hundred and thirty space groups. Each number is a theorem with a finite proof, and the word that matters in every one of them is 'exactly'.
The same structure, mapped from intensities and from differences. Left, the ordinary Patterson map of the structure: 14762 interatomic vectors, a continuous field of overlapping peaks, and the two vectors between the anomalous scatterers — circled — nowhere among its strongest. Right, the map from squared Bijvoet differences over the same reflections: two peaks after the origin, and they are those two vectors. The difference map is 7381 times smaller a problem to read. How it is known

A map of the atoms that break the law

Feed a Patterson synthesis the differences between the two halves of each Friedel pair instead of the intensities, and the map that comes back holds the vectors between the anomalous scatterers and nothing else. Two atoms among a hundred and twenty-two: 14,762 vectors become two.

 Two symmetric structures a diffraction pattern cannot separate. Two arrangements of 6 atoms on a 6 × 6 torus, each invariant under the plane group p6m, drawn beside the Patterson they share. No translation and no inversion carries one onto the other, so they are different structures; every one of the thirty-six interatomic vector counts is the same, so every diffracted intensity is the same and no measurement at any resolution separates them. Of the 4 structures with this symmetry and this many atoms, there are only 3 Pattersons — so imposing the most symmetric of the seventeen plane groups has not removed the ambiguity. How it is known

Symmetry does not rescue a Patterson

Every homometric pair found so far sits on a bare ring with no operations imposed, and a real crystal sits in a space group. Impose one and the ambiguity does not go away: 12 of the 13 groups searched still have pairs, and at six atoms the hexagonal groups are indistinguishable two to three times as often as the general position.

 The window of a three-letter chain. The cut-and-project window of the tribonacci chain: every prefix of the chain, projected onto the plane spanned by the two complex roots of x³ = x² + x + 1, and coloured by the letter that follows it. 223,317 points. It is a bounded region in three pieces whose areas are 0.542, 0.296, 0.162 of the whole, which are the frequencies of the three letters; it fills 71.5 per cent of its bounding box, and a straight cut across it meets up to 6 separate pieces. A window for a two-letter chain is an interval. Order without repetition

A window that is not an interval

The usual cut-and-project construction takes a strip through a lattice and keeps the points falling within an interval. Add a third letter and the window stops being an interval: the tribonacci chain's window is a fractal in three pieces, and a straight cut across it meets up to six.

 A thread's two signs, and the four kinds of operation. Every operation of a rod group carries the axis to itself, so it does two independent things: it keeps or reverses the direction along the thread, by a sign σ, and it keeps or reverses the handedness of the plane across the thread, by the determinant of a 2 × 2 matrix. The determinant in space is the product, so the shaded cells are the proper operations — a turn or screw about the axis, and a half-turn crossing it — and the unshaded ones are the improper. A rod group is chiral when all of its operations sit on the shaded diagonal, and polar along its axis when all of them sit on the top row. The two conditions pick out different diagonals of the same square, which is why neither implies the other. Into space

A thread's hand is not a choice

A sheet's handedness in space depends on a sign that the plane pattern does not fix, so one plane group carries several sheets and exactly one of them is chiral. A thread has no such freedom: 32 of the 75 rod groups are chiral, they sit over 9 of the 27 axial classes, and which they are is settled before any structure is drawn. Only its direction depends on how the class lies along it.

 Every rational holds a window, and there is nothing in between. The ground state density of a chain of particles with a convex repulsion, against the chemical potential that sets how many of them there are. Every density with denominator up to 24 is a flat step of positive width — 177 of them — and the steps with the simplest fractions are the widest: a half takes 19 per cent of the whole range on its own. The risers between them are not smooth stretches; they are where the densities with larger denominators sit, and a finer computation fills them with more steps. What is left after every rational has taken its window is the irrational densities, which are the genuinely incommensurate ground states and have no width at all. Order without repetition

Every fraction holds a window

Three essays here name the devil's staircase and none computes one. A chain of particles with any convex repulsion has a ground state at every rational density holding an interval of chemical potential to itself — 709 of them computed, the widest taking 19% of the axis and the narrowest two parts in a million million — and the incommensurate densities are what is left over.

 Two dimensions to be ambiguous in, and one. Why a plane can carry two operations and a line cannot, side by side. Two reflections sharing a plane differ by a translation lying in that plane, and their slides are vectors in the plane — a two-dimensional space, in which a centring vector need not be a multiple of the slide. So the two slides can be genuinely different glides, b against c, and in 1992 the International Tables invented the letter e for the case where neither has a claim. Two rotations sharing an axis differ by a translation along that axis, because anything across it would move the line; their intrinsic parts are vectors along the line, a one-dimensional space in which every lattice vector is a whole multiple of the shortest. So the two differ by a whole number of repeats and are the same screw. The plane has one dimension of freedom left over and the line has none. Into space

A line carries one screw

A plane can hold two glide operations at once, and in 1992 the International Tables invented a letter for the case where neither has a claim. The same question put to an axis has the opposite answer: across 3,388 axes, not one line carries two — and the reason is that a slide has two dimensions to be ambiguous in and an intrinsic translation has one.

 Fifty-four of the seventy-five rod groups are a rolled plane pattern. Every rod group, one dot each, grouped by its crystal class. A dot is filled when some plane pattern rolled along some lattice vector has exactly that group, and the 106 crystallographic rollings of the seventeen plane groups fill 54 of them. The eighteen improper classes are full: every one of the 43 achiral rod groups is reached. The nine proper classes are not, and the twenty-one groups named on the right are what is missing — the sixteen whose screw is one of a left- and right-handed pair, and the five bare axes with no climb at all, p1, p112, p3, p4 and p6. What a lattice forbids

A rolled sheet is never one of a pair

Rolled up along every lattice vector that gives a crystallographic tube, the seventeen plane groups reach fifty-four of the seventy-five rod groups: every achiral one and eleven of the chiral. Not one of the sixteen screws that come in left- and right-handed pairs is among them, and the reason is a single fact about how far a rolled lattice can climb.

 A centre at every other ring, and never between. Two families of closed cage, each a tube of hexagons closed at both ends by a cap of six pentagons, taken from no rings of hexagons to 8. The top row has five faces to a ring and a pentagon at each pole; the bottom row has six and a hexagon. Each box holds the cage's number of atoms with its number of hexagons beneath, and a box is drawn solid with a dot under it when the cage has a symmetry that reverses orientation and fixes nothing — a centre, which is what lets the cage halve onto the projective plane. The five-family has one at even numbers of rings and the six-family at odd ones, so their hexagon counts are 0, 10, 20, 30 … and 8, 20, 32, 44 … — two arithmetic progressions rather than two rows. What a lattice forbids

A centre at every other ring

A census cannot settle an infinite row, and the construction proposed to settle it was a tube capped at both ends, lengthened a ring at a time. Carried out, it alternates: a centre appears at every other ring and never between, the two families it permits reach two arithmetic progressions rather than a row, and the first of them opens with exactly the cage the census found could not halve.

 Every vector realised, and not at the same hexagon count. Each row is a set of faces other than hexagons whose charge — the sum of 6 − k over them — comes to twelve, which is what a closed trivalent net on the sphere must pay. Each column is a number of hexagons added to that set, and the entry is how many different solids exist with exactly those faces, found by winding up every arrangement of them into a spiral. A dash means the search found none; a question mark means the planar reader declined the row and it is not evidence either way. Every row has an entry somewhere, which is Eberhard's theorem, and the first one is at 0, 2, 3, 4 hexagons depending on the row — so the charge decides everything except the number of hexagons, and the number of hexagons is not a function of the charge. What a lattice forbids

Everything except the hexagons

Three counts of what a closed net must carry end on the same admission: an arithmetic saying what a net must charge does not say that a net exists. Eberhard's theorem says how close the charge comes to being enough, and the answer has a shape nobody would guess — it fixes every face count except the hexagons, and the hexagons are exactly the entry it cannot see.

 The fewest contacts twelve pentagons can have, by size. For every cage of pentagons and hexagons up to forty-four atoms, the number of pairs of pentagons sharing a bond. The lower line is the fewest any cage of that size achieves — 30, 24, 21, 18, 17, 15, 14, 12, 11, 10, 9, 8 — the upper line the most, and the dashed line the bound that counting edges gives: the twelve pentagons carry sixty edges between them, a contact uses two and an edge to a hexagon uses one, so the contacts cannot fall below 30 − 3h with h hexagons. The bound is attained while the hexagons are few and goes loose at five, after which each extra hexagon removes about one contact rather than three. The number of cages at each size is printed beneath, and it is the least rather than the average that the bound is about. What a lattice forbids

How close the twelve must be

The charge fixes twelve pentagons and says nothing about where they go, because it is a sum over faces and cannot see which face touches which. What it cannot see is a graph on twelve points, and the fewest edges that graph can have falls from thirty to eight over the cages a census reaches — then keeps falling at a rate that puts its first zero exactly where the truncated icosahedron is.

 Three conditions, and a near-miss for each. Zassenhaus's characterisation asks a group for a normal subgroup that is free abelian of finite rank, of finite index, and maximal among the group's abelian subgroups. Four groups against those three clauses. The free group on two letters has no non-trivial abelian normal subgroup at all; the discrete Heisenberg group has one that is free abelian of rank two and maximal abelian, and its index is infinite; ℤ² × ℤ/2 has a free abelian normal subgroup of index two, and the maximal one has torsion in it. Each fails a different clause, which is what shows no clause is redundant. The infinite dihedral group passes and is crystallographic in one dimension. What a lattice forbids

Which groups a crystal could have

Bieberbach's theorem is a statement about a group acting: discrete, no point far from an orbit. Zassenhaus turned it round into a statement a group can satisfy on its own — a maximal abelian normal subgroup, free of finite rank, of finite index — and each of those three clauses is kept out of redundancy by a group that fails it and nothing else.

 Two, seventeen, two hundred and thirty, and then. The number of arithmetic crystal classes and the number of crystallographic groups in each of the first six dimensions, with the second divided by the first. The classes multiply by between five and fourteen a dimension; the groups multiply by much more, and the quotient — how many groups an average class carries — goes 1.00, 1.31, 3.15, 6.74, 36.5 and 339. The last column says what is derived on this page and what is quoted: the plane in full, six of the seventy-three classes in space, and nothing at all above three dimensions, where the counts come from machine enumerations of the 1970s onwards. What a lattice forbids

Finitely many is not few

Bieberbach's third theorem says each dimension holds finitely many crystallographic groups and gives no idea how many. The counts are 2, 17, 230, 4783, 222018 and 28927922, and dividing them by the number of arithmetic classes says which of the classification's three steps supplies the explosion — the step that attaches translations, not the one that finds the matrix groups.

 Every arrangement on a torus 4 across, sorted by defects. The transfer matrix that counts ice arrangements chooses, at each vertex, the one horizontal arrow the rule permits. Enumerating both choices instead and carrying a polynomial that records how many vertices end up with three arrows in or three out gives the number of arrangements at every defect count at once. The first column, drawn solid, is the ice count — 2970 arrangements with no defect at all, which is the number the earlier transfer matrix gives and is checked against it. The second column is empty: no arrangement has exactly one defective vertex, because a defect carries a charge and the charges on a closed surface must cancel. The columns together add to two raised to the number of edges, which is every assignment of arrows whatever. Order without repetition

What a defect costs the count

Each broken vertex relaxes the rule and so adds arrangements — the question left standing was whether each adds a fixed amount or the cloud around it costs some back. The exact count at every defect number at once answers the first half outright: almost all of the rise is the freedom to choose which vertices break, and what is left once that is taken out exactly is small, uneven, and lowest at the first count that needs a four.

 The turns a rolled sheet can make are square roots. Every primitive rolling of a square and of a hexagonal sheet with at most 66 cells in a repeat, one mark per distinct turn. Across is the number of cells n₀ in one repeat of the tube; up is the turn, as a fraction of a circle, of the screw that climbs one n₀-th of the repeat. Most columns are empty, and the occupied ones hold two or four marks rather than anything up to n₀: on the square sheet the turns are exactly the square roots of minus one modulo n₀, on the hexagonal sheet the roots of the corresponding congruence for minus three. The pattern is symmetric about half a turn because a root and its negative are the two hands of one tube. What a lattice forbids

A rolled sheet turns by a square root

Roll a square sheet into a tube of thirteen cells and its screw could, on paper, turn by any of twelve fractions of a circle. It turns by five thirteenths or eight, and nothing else, because five squared plus one is a multiple of thirteen. Every rolled tube's screw is a square root of minus the sheet's determinant — which is why handed tubes appear only at the orders Fermat allows, why they always come in both hands, and why the crystallographic ones need an accident.

 One rule, one lattice, two entropies. The number of arrangements per vertex for square ice, counted two ways on the same lattice with the same rule. On a torus the count falls towards Lieb's exact value of 1.5396 from above. Inside a domain wall — every arrow on the top and bottom edges pointing in, every arrow on the left and right pointing out — the count rises towards 3√3/4, which is 1.2990, from below. A residual entropy is supposed to be a bulk quantity that forgets the boundary; these two differ by sixteen per cent and the only difference between them is the boundary. Order without repetition

The count that depends on the edge

A residual entropy is supposed to be a bulk number: so much per vertex, whatever surrounds the lattice. Square ice has two of them. On a torus the count per vertex heads for 1.5396 and inside a domain wall it heads for 1.2990, with the same rule on the same lattice — and the sixteen per cent between them is sitting in the corners.

 How the space groups are spread over their classes. For each number of groups, how many arithmetic classes carry exactly that many space-group types, in space and in the plane, every count derived from the classes' cohomology and the normaliser's action on it. In the plane ten of the thirteen classes carry one group. In space twelve of the seventy-three carry one, thirty-five carry two and fifteen carry four, so the typical class carries two; the long tail is the orthorhombic and tetragonal classes with eight, ten and sixteen. What a lattice forbids

Two hundred and nineteen over seventy-three

The space groups average three to an arithmetic class, and an average of three could be a few classes carrying dozens or every class carrying a handful. Derived class by class from the cohomology and its normaliser, the answer is the second: twelve classes carry one group, the median carries two, and the largest carries sixteen. Sixty-one of the seventy-three admit a non-symmorphic group, and the step that merges relabellings, which the plane barely uses, removes more than a quarter of the list.

 A colouring, and the arrows it writes. A proper three-colouring of the cells of a four-by-four torus — no two cells sharing an edge carry the same colour — with an arrow drawn on each shared edge by the difference of the two colours it separates. The difference is one or two modulo three, never nought, so every edge gets a direction. At each corner four cells meet and their four differences go round a cycle and add to nothing modulo three, which forces two of the arrows in and two out. That is the ice rule, arrived at from a colouring with no arrows in its statement. Order without repetition

Three colours on a chessboard

Colour the cells of a board in three colours so that no two sharing an edge agree. The number of ways is the number of ice arrangements on the same board — the same integer, to the last digit, at every even size — so a residual entropy a calorimeter reads is also the answer to a colouring problem with no physics in it at all. At odd sizes the two counts part company, and why they do is a condition on going round.

 What refinement takes back from a wrong disorder model. Every directed pair of disorder models sharing an occupancy, 462 in all: data made from one model's averaged structure, the other model refined against them with positions on its own loci, two-component displacement parameters and fixed occupancies. Across is the residual between the two ideal structures; up is the residual after refinement. Points on the dashed line lost nothing to refinement; the median point lost 58 per cent of its residual. Every point on the floor, where the wrong model fits exactly, is one whose loci contain the true model's. What a lattice forbids

What refinement takes back from a wrong model

Two disorder models sharing an occupancy leave averaged structures typically a sixth apart. Refine the wrong one against the right one's data and it takes back more than half of that — all of it wherever its loci contain the true ones. Yet the data still choose, even for a molecule of sixty-four atoms, because a likelihood summed over every reflection sees what no single reflection can, and the wrong model's partial atoms give it away through the size of their displacement parameters, not their shape.

 P4₁: the lattices, as an ideal across and a multiple along. Every sublattice the point group of P4₁ carries to itself, indexed by the norm of the ideal it uses across the axis and by the multiple it takes along it. The entry is the space group that sits on it: the parent's own type in one colour, a different type in the other, and a dash where no group with the parent's point group survives at all. A dot marks a lattice that is maximal — one whose step is a single prime, across or along, with nothing between it and the whole. The rows and columns are two divisibility orders and the table is their product, which is the shape the plane's answer predicted. Into space

An ideal across and a prime along

In the plane a copy of a group inside itself grows by a prime ideal, and the maximal indices are the norms of the primes of a ring. In space with one principal axis there are two directions to grow in, and the question the plane left was whether the two constraints multiply. They do not — and the place they fail is an index the plane calls maximal, because the step in between carries the group's mirror image.

 Three rotations of order twelve, and one twelve-fold. Three integer 4 × 4 matrices of order twelve, one from each rational class of that order on a four-dimensional lattice. A four-dimensional rotation turns two perpendicular planes, and each plane is drawn as a dial: a point, its images, and the path the operation takes round them. Φ₁₂ turns its planes by one twelfth and five twelfths of a turn, so a point runs round twelve positions. Φ₃ ⊕ Φ₄ turns one plane by a third and the other by a quarter, and Φ₄ ⊕ Φ₆ by a quarter and a sixth; each has order twelve because twelve is the least common multiple, and neither has a plane with twelve positions in it. What a lattice forbids

Three rotations of order twelve

A four-dimensional lattice can be carried onto itself by three different integer matrices of order twelve, and only one of them turns anything by a twelfth of a turn. The totient that is usually said to decide which orders a dimension permits decides something else: which angles. The orders are decided by a sum over blocks, the two lists part company at six dimensions, and space already has an operation whose order is not its angle.

 A row of coefficients for every group. For eight of the seventeen, the number of sublattices of each index that the group's point group carries to itself. A nought means the group has no copy of itself at that index at all. p1 and p2 preserve every sublattice, so their rows are the counts of sublattices themselves — 1, 3, 4, 7, 6, 12 — which is the sum of the divisors. The rows thin out as the point group grows, and p4m and p6m have almost nothing in them. Every row is a sequence a Dirichlet series can be built on, and the next figure is what that series factors into. Into space

A row written as a product

Every group's copies of itself sit at a row of indices, and every row so far has been read one entry at a time. Counting all of them at once turns a row into a Dirichlet series, and every one of the seventeen rows factors into a product over the primes — which is the statement that a copy is a chain of maximal steps, written as arithmetic. The plainest group of all has the most famous series in mathematics.

 All thirteen families of line groups, reached by rolling. Each of the seventeen plane groups, on its generic lattice, rolled into a tube along every lattice vector that gives a repeat, with a mark under each of the thirteen families of line groups some rolling lands in. The band above each column is the family's translational part: a general screw for families 1 and 5, a half-step screw for 4, 8 and 13, pure translations or glide planes for the rest. Every family is reached, six of them by a single plane group, and the two oblique groups reach nothing because an oblique lattice rolled in any direction never repeats. What a lattice forbids

The centring that turns into a screw

Rolled with no limit on the order, the seventeen plane patterns reach every one of the thirteen families of line groups — six of them through a single pattern each. And the families' translations are decided by one integer: a tube that keeps any reflection holds one or two cells of its sheet in a repeat, never more, and it holds two exactly when the sheet is centred along the rolling direction. The centring vector of the flat lattice is the half-step screw of the tube.

 One lattice, two copies of pm. pm on a lattice doubled across its mirrors. The mirrors of the parent are every vertical line; a copy of pm on the doubled lattice has mirrors every other line, and there are two ways to choose which — the solid set or the dashed set. Both are copies of pm with the same lattice and the same point group, and no translation of the parent carries one onto the other, because the translation that would is exactly the one the doubling removed. So a count of invariant lattices is not a count of subgroups, and the gap is visible in the smallest case there is. Into space

A lattice is not a subgroup

Every count of copies so far has counted lattices, and the International Tables count subgroups. One invariant lattice can carry several copies of a group that nothing in the parent carries onto one another — pm's doubled lattice carries two, with its mirrors on the even lines or the odd ones — and how many is a cohomology computation, a first where the classification of the seventeen used a second.

 Better counting makes an uncorrected smooth error choose the wrong model. Eighteen pairs of disorder models, each decided by the likelihood ratio at the 0.1 per cent level, at sixty-four and a hundred and twenty-eight atoms, as the random error falls from 3% to 1% to 0.3% of the mean amplitude. In each group, the first bar has random error only, the second adds a smooth scale error of 3% across reciprocal space, and the third adds the same error with a degree-two scale surface refined alongside the structure. With random error only, better counting decides more pairs correctly. With the uncorrected smooth error it stops helping and the number decided for the wrong model grows, to three at a hundred and twenty-eight atoms. With the surface refined, the result is the random-only one in every group. What a lattice forbids

Better counting, and the wrong model

A smooth error across reciprocal space, as large as the random one, hardly changes which disorder model the data choose: it enters both models' residuals and cancels from their difference. What it changes is where better data lead. With random error alone, counting harder decides more pairs correctly. With the smooth error left in, counting harder stops helping and starts deciding pairs for the model that did not make the data — at the 0.1% level, and more of them the better the counting.

All themes · All essays