Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: Symmetry is decidable — page 2

Unusually for a physical science, the central questions here have exact answers computable in integer arithmetic. There is no tolerance to choose and no residual to interpret.
One lattice, two cells, and the absences the choice creates. The same set of points described on a centred rectangular cell and on its primitive rhombic cell, with what the centred description scatters. Half the reflections vanish, and they vanish because of how the cell was drawn rather than because of anything the crystal does. Lattices

Centring, and why cm is not pm

A centred cell has a lattice point in the middle and twice the area it needs, and crystallography prefers it anyway. The preference has a price, and the price is paid in reflections that vanish for reasons that have nothing to do with the crystal.

 The tile does not force aperiodicity — the decoration does. A rhomb with the acute angle of a Penrose tile, repeated by the lattice its own edges generate. The tiling is periodic, so the shape forbids nothing. Adding the edge decoration changes the answer: every interior edge of this tiling presents a double arrow against a single one, which the matching rule refuses. Order without repetition

Matching rules, and what actually forces aperiodicity

The two Penrose rhombs are usually said to tile the plane only aperiodically. They tile it periodically without difficulty. What cannot be done periodically is tiling them according to the decoration, and the distinction is the whole result.

 Reading 4/mmm off its own directions. Each position of 4/m2/m2/m reports one symmetry direction of the tetragonal system: the highest-order axis lying along it, and whether a mirror is perpendicular to it. Nothing is looked up — every row is computed from the group's own matrices. What symmetry decides

Reading a class off its own axes

A Hermann–Mauguin symbol is not a name that was assigned. It is a report on three directions, read in order, and the whole of it can be derived from the group's matrices — with one genuine convention and one exception, and the exception is orthorhombic.

 Why p4 cannot be drawn with dots. The same group applied to a single dot and to a motif with no symmetry of its own. The dot's orbit turns out to have more symmetries than the group it was made with, so a figure drawn that way illustrates a different group from the one in its caption. The classification

The motif must be a comma

A dot is too symmetric to illustrate most wallpaper groups. Its orbit acquires mirrors nobody asked for, and the resulting figure is quietly of a different group from the one in its caption.

 Growing the p4 orbit. One motif, then more of the group's operations applied to it, until applying another produces nothing new. The pattern is the orbit; the drawing is only its shadow. Operations

The orbit is the pattern

A wallpaper is not designed and then found to have symmetry. It is the set of places a group sends a single mark, and once that is taken literally the pattern can be grown, checked, and caught out.

 {100} offered to 5 classes: one form between them — the shape names none of the 5. The same face, {100}, handed to 5 crystal classes — m3̅m, m3̅, 432, 4̅3m, 23 — with the orbit each one returns drawn as a stereogram. Filled marks are poles in the upper hemisphere and open ones their partners below. The face counts are 6, 6, 6, 6, 6, taking 1 distinct value; the sets of faces take 1, which is the number that matters, since two classes can return the same count and different faces. Here every class returns the identical set, so a crystal bounded by this form alone has said nothing about which of them grew it. Symmetry at work

Five classes grow the same cube

A crystal's shape is the most obvious thing about it and the least informative. Five of the thirty-two classes produce an identical cube, diffraction cannot see an inversion centre and so collapses the thirty-two to eleven, and the measurements that finally separate them are etch pits, optical rotation and a heated crystal attracting ash.

 The space groups in class mm2 (P), counted. Every way of attaching translations to the generators of mm2 (P): 64 assignments close into a group of the right size, 16 survive moving the origin, and 10 survive relabelling the axes — which is the number the International Tables record for this class. the ten primitive orthorhombic groups with a polar axis. Into space

Sixteen candidates, ten groups

One point group, one lattice, and every consistent way of attaching translations to it — enumerated in full. The count comes out at sixteen, and then at ten, and the step between the two numbers is a decision about what "the same group" means rather than an arithmetic fact.

 168 reflections, 26 rings, one axis. Every reflection of a square lattice out to indices of 6, drawn as a point of the reciprocal lattice with the rings of equal length it lies on. A single crystal gives each point its own place on a detector; a powder is every orientation at once, so what is measured is the ring rather than the point, and the 168 reflections arrive as 26 lines on the single axis at the right, with height the number sharing each. The rings are found by sorting the lengths and grouping equal ones, and every point is checked to sit on the ring it was given. 1 of the rings are marked: they hold reflections that no operation of the lattice's point group relates, so the collapse has added together two genuinely independent measurements and no experiment can take them apart again. How it is known

What a powder pattern loses

Grind a crystal up and every orientation is present at once, so a two-dimensional pattern of spots collapses onto a single axis. Reflections that had their own places arrive together, and some of the coincidences are exact and have nothing to do with symmetry.

 An integer matrix of order 5. The companion matrix of the 5th cyclotomic polynomial has whole-number entries and order exactly 5, so it is a genuine 5-fold symmetry of a 4-dimensional lattice. The plane it rotates sits at an irrational angle to that lattice, and the lattice's shadow on it is dense — which is why a projection needs a window before it becomes a pattern. What a lattice forbids

Where five-fold becomes legal

A five-fold rotation with whole-number entries exists — in four dimensions, as a four-by-four matrix that can be written down. The plane forbids it because the plane is too small, and knowing which dimension is large enough changes what a quasicrystal is.

 What p3 scatters, and what the scattering shows. The structure on the left has point group 3, of order 3. The intensities it scatters, on the right, have point group 6, of order 6 — more symmetric than the thing that produced them. Reversing the sign of both indices conjugates every term in the sum and leaves the modulus alone, so a diffraction pattern always acquires a centre of symmetry, and in the plane a centre is a half turn. Both numbers are measured: the left from the operations, the right by testing each candidate against the computed intensities. How it is known

The symmetry diffraction adds

A diffraction pattern is always more symmetric than the crystal that made it. The extra symmetry is not a mistake in the experiment and no care removes it — it is a property of what a detector records, and it collapses the seventeen groups onto six.

 Every solution of the axis equation. The integer solutions of 2 − 2/N = Σ(1 − 1/nᵢ), which is what counting the pairs (rotation, fixed pole) two ways gives. Two classes of axis force n₁ = n₂ = N and give the cyclic groups; three classes give the dihedral family and exactly three sporadic answers — (2, 3, 3), (2, 3, 4) and (2, 3, 5), of orders 12, 24 and 60, which are the rotation groups of the tetrahedron, the octahedron and the icosahedron. Four classes are impossible, because four terms of at least a half already exceed the left-hand side. Nothing about crystals has been used. What a lattice forbids

Before the lattice has a say

Every finite group of motions of the plane is a Cₙ or a Dₙ, and every finite group of rotations of space is one of five families. Both lists come out of counting rather than out of crystallography — and then the crystallographic restriction deletes almost all of them, leaving eleven.

 The crystal classes 3m, 3̅m, 6̅2m. 3m, 3̅m, 6̅2m: the orbit of a general direction under each group, giving 6, 12, 12 poles, with general positions and symmetry elements. Filled marks are poles above the plane of the page and open ones below it. What symmetry decides

3m1 and 31m are one class

This site has an essay arguing that p3m1 and p31m are genuinely different groups. As point groups the same two objects are one class — and the two subgroups are each normal in the hexagonal holohedry, so nothing in the lattice relates them. What does is a rotation of thirty degrees.

 p3, twinned. p3 twinned by a rotation. To the left of the composition line the motif sits where p3 puts it; to the right every copy has been carried over by the twin law, which is one of the 3 operations the hexagonal lattice has and p3 does not. 24 images on the left, 24 on the right, and the lattice runs through the line unbroken — which is exactly why a twinned crystal looks like a single one. Symmetry at work

A twin is a symmetry the lattice has and the crystal does not

Two orientations of one structure, grown together across a boundary the lattice runs straight through. The operation relating them cannot be a symmetry of the crystal, or there would be nothing to see, and it must be a symmetry of the lattice, or the boundary would be a crack — which leaves exactly a coset, and a short computable list.

 Cut and project. A square lattice, a strip along a line of the given slope, and the shadow on that line of every lattice point inside the strip. The shadow has two gap lengths; whether their order repeats depends entirely on whether the slope is rational. Order without repetition

Cut and project

Take a periodic lattice, cut a strip through it at an irrational angle, and keep the shadow of what falls inside. The result never repeats, has exactly two spacings, and is a quasicrystal — built from something perfectly periodic that is simply not where anybody was looking.

 Reducing a basis. An awkward basis and the reduced one Gauss's algorithm returns. Both describe the same lattice — the change of basis has determinant one — and the reduced pair is the shortest vector together with the shortest independent of it, checked against an exhaustive search. Lattices

Reduction, and the shortest basis

Every lattice has infinitely many bases and no arithmetic picks a preferred one — until a rule is imposed. Reduction is that rule, it terminates in a handful of steps, and it is what lets a database decide whether two reported crystals are the same crystal.

 2 screw axes. 2 of the eleven screw axes a lattice permits, each drawn as the helix it is: 3₁, 3₂. A turn of 2π/n followed by an advance of m/n of the repeat, so that n turns land exactly m cells along. 0 of those drawn are its own mirror image; the rest come in left- and right-handed pairs. Into space

Eleven groups that are their own reflection's rival

There are two hundred and thirty space groups, and there are two hundred and nineteen. Both numbers are correct and they answer different questions, and the eleven that separate them are the reason a crystal can be built one way round and not the other.

 A conjugacy class of p4m. One conjugacy class of p4m drawn in place: every copy of the same symmetry that the group can carry onto every other. Conjugation was applied to each of the 8 operations by each of them in turn, and the kind and order of the result was checked to match every time. Operations

The same symmetry, somewhere else

Two mirrors in a pattern can be the same symmetry or two different ones, and looking will not settle it. Conjugation is the operation that decides, and it turns an intuition about sameness into arithmetic.

 p4m, displaced and then measured. Every atom of a p4m pattern moved by up to 1.2 per cent of a cell edge, and the resulting positions examined at 26 tolerances. At zero tolerance only the identity survives, so the structure has no exact symmetry whatever. Between 0.021 and 0.094 the count sits at 8, which is the group that was displaced. Above that it climbs to 15, accepting operations no version of this pattern has. The climb is not even steady: at 4 of the 25 steps the count falls as the tolerance is loosened, because operations accepted separately at one threshold merge into one at the next. The correct answer is a step on a staircase and nothing in the coordinates says which step. How it is known

Near-symmetry, and the tolerance that is not here

Every claim on this site is decided by integer arithmetic, so no threshold is ever chosen. Measured coordinates do not arrive that way, and the moment a tolerance is introduced the answer stops being a fact about the structure and becomes a fact about the threshold.

 Special positions in p4m. Every point of a 12×12 grid inside the cell of p4m, drawn at a size set by how many operations fix it. 80 of the 144 are general — nothing but the identity leaves them alone, so their orbit is the full 8 points. The other 64 are special, and fall into 3 kinds: 60 points fixed by 2 operations, with orbits of 4; 2 points fixed by 4 operations, with orbits of 2; 2 points fixed by 8 operations, with orbits of 1. Operations

The points a group treats differently

Almost every point of a cell has an orbit as long as the group. The exceptions are the points some operation leaves alone, and they are where atoms sit, where a structure's formula comes from, and where a careless motif destroys the group it was meant to illustrate.

 A 5-fold cluster in a crystal that has no 5-fold axis. A cluster of 10 points with an exact 5-fold axis at the centre of each cell, repeated by the lattice. Two measurements, on the same points. The cluster is carried onto itself by a turn of 72° to within 2e-16 of a cell — exact, as far as the arithmetic goes. The pattern is not: applying the same turn about a lattice point sends some atoms 1.19 of a cell from the nearest atom, which is most of the way across it. Both are true at once. The axis is a symmetry of the contents of one cell and not of the crystal, which is what non-crystallographic symmetry means and why a virus with a sixty-fold capsid can crystallise in an ordinary space group. What a lattice forbids

A fivefold axis in an ordinary crystal

A virus with sixty-fold symmetry crystallises in a space group that has none of it. The restriction forbids a fivefold axis to the lattice and says nothing about what sits inside one cell — so the axis is exact, the crystal genuinely lacks it, and both statements are measurable on the same set of atoms.

 Centring the five lattices. Each of the five plane lattices with the midpoint of every cell added, and the type of lattice that results — read off the reduced basis of the new point set rather than looked up. Every centring halves the cell area, so the original lattice is a sublattice of index two in the centred one, and every centred lattice is again one of the five. Two of the five come back as themselves and are therefore no richer for being centred. The rectangular and rhombic lattices exchange, which is what makes them one family under two descriptions. And the hexagonal lattice centred is rectangular — its holohedry falls from 12 to 4, so centring destroys the symmetry it was meant to display. Lattices

Centring, counted as a sublattice

Adding the centre of every cell to a lattice produces another lattice, containing the first with index two. Doing it to each of the five in turn shows why the list is five rather than ten, and why only one of the five has a centred description worth keeping.

 A fundamental domain for p4m. One representative from every orbit of p4m, shaded, with the images that tile the rest of the cell. The domain was found by computing orbits rather than by drawing a region, and every sample's orbit was checked to meet it exactly once — so the region has neither a gap nor an overlap. Operations

The fundamental domain

The smallest piece of a pattern from which the group rebuilds the rest. Drawing one is easy and drawing one correctly is not, because a region with a gap or an overlap looks exactly like a region without.

 The seventeen sorted by lattice: 2, 5, 2, 3, 5. The five plane lattices, each drawn from the basis every other figure here uses, with the wallpaper groups that sit on it and the order of each against its lattice's holohedry. The counts are 2, 5, 2, 3, 5, which is seventeen again, arrived at by a different route from the case analysis on rotation order. Two relations hold and both are checked. Every group's order divides its lattice's holohedry, because an operation has to map the lattice onto itself before it can map the pattern onto itself — which is why a quarter turn has nowhere to live but a square lattice. And the converse fails on every one of the five: each lattice carries at least one group whose order falls short of what the lattice offers, so knowing the lattice narrows the group to a handful of candidates and never to one. The pairs printed in the accent colour are the groups that take everything their lattice permits. The classification

The classification proof, one branch at a time

Seventeen is a theorem, and the argument that establishes it is a finite case analysis that fits on a few pages. Working through it is the difference between knowing the number and knowing why there is no eighteenth.

 Building the reciprocal lattice from spacings. Each family of lattice rows has a spacing, and each contributes one reciprocal point: perpendicular to the rows, at the inverse of the spacing. The points built that way were compared against the algebraic definition and agree exactly. Lattices

The dual lattice, as a construction

The reciprocal lattice is usually introduced as a formula and then used as a fact. Building it instead — one point per family of lattice rows, at the inverse of the spacing — makes every property it has obvious rather than memorable.

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