Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: Symmetry is decidable — page 4

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.
The chain as a cut through a periodic pattern. A periodic pattern in two dimensions: one atomic surface through each lattice point, drawn as the curve x = n + A·sin(2πy). The physical chain is the cut along the line y = qx with q = 0.211, and the atoms are where that line meets the curves — plotted along the bottom. Every cut meets every curve exactly once, so every cut gives a chain with the same 9 atoms and the same lattice, differently displaced. That is the difference from cut-and-project, where the atomic surfaces are intervals with ends and moving the cut adds and removes points: here the extra coordinate is a phase, and shifting it is a symmetry of the material rather than a different material. Order without repetition

The extra dimension that makes it periodic

A structure with no cell in three dimensions can be a slice through one that has a cell in four. The construction is cut-and-project with continuous atomic surfaces instead of intervals — and that single difference is what separates an incommensurate crystal from a quasicrystal.

 The friezes inside the seventeen. Every plane group contains frieze groups: keep only the operations that map one lattice row onto itself and what is left is a group on a strip, which must be one of the seven. Across all seventeen plane groups and their principal directions, all seven frieze groups appear. The commonest is p2, in 9 of the 32 rows examined. The classification

The friezes inside the seventeen

Take one lattice row of a wallpaper pattern and keep only the symmetries that leave that row where it is. What survives is a frieze group — and which of the seven it turns out to be is a fact about the plane group that its symbol does not state.

 Every property count, in every class. For each of these 32 classes, how many independent components a property may have: elastic constants from 21 down to 3, dielectric tensor from 6 down to 1. Every number is a character averaged over the class's own operations, computed in the lattice basis with integer arithmetic. A zero means the symmetry forbids the property outright; a positive number means it does not forbid it, which is a weaker statement than it is usually read as. What symmetry decides

Twenty-one, thirteen, nine, three

The number of independent elastic constants runs 21, 13, 9, 7, 6, 5, 3 down the crystal systems. Two of those systems carry two numbers rather than one, and which classes take which is not predicted by counting operations — a class with six of them can have more constants than a class with six of them.

 4 lattices. 4 lattices: cubic P, with 48 symmetries; cubic C, with 16 symmetries; cubic I, with 48 symmetries; cubic F, with 48 symmetries. The corner points are the conventional cell; the points in the second colour are the centring translations, drawn at every position inside the cell rather than one per face. The cell shapes are the picture's, chosen so no two systems look alike; only the angles a system is defined by mean anything. Lattices

Forty-eight becomes sixteen

Centre one face of a cube and the four threefold axes along its body diagonals are gone. That sentence is usually offered as a fact to accept; it is a computation whose answer is a number, and the number says which lattice you got instead.

 The subgroups of p4m of index 2. p4m has 7 subgroup(s) of index 2 with cyclic quotient. 3 of them keep every translation and lose operations — the lattice is untouched and the pattern loses a symmetry at every point. 4 keep every operation and lose translations, and each is named beside the basis of the sublattice it keeps, written in the parent's own axes. Each subgroup is the kernel of a homomorphism onto a cyclic group, found by enumeration; each name is found by searching changes of basis and origin until the operation sets match exactly. Operations

Two ways down from a group

A pattern can lose a symmetry by giving up an operation or by giving up a translation, and the two are different in kind. Sorting the seventy-four subgroups of index two among the seventeen splits them twenty-nine to forty-five — and a containment test that compares operations modulo one shared lattice can only see the twenty-nine.

 An antiphase boundary in p4. Where two antiphase states meet. Above the line the species alternate one way and below it the other, so at the boundary two cells of the same species sit next to one another and the ordering is out of step. This is a domain wall with no change of orientation across it: the crystal is not twinned, its lattice is undisturbed, and diffraction sees it only in the width of the superlattice reflections. Symmetry at work

The domains a lost translation makes, which nothing optical can see

An ordering transition can leave the crystal class untouched and take away translations instead. The domains that result have the same orientation, the same shape and the same optical properties as each other, and where two of them meet the ordering is simply out of step — a boundary with no change of direction across it and no way to find it except by looking at the ordering itself.

 The seventeen, arranged by what they can lose. Each group at the height of its own order, joined to every maximal subgroup that keeps all of its translations. Reading downwards is a crystal losing operations at a phase transition. The edges are the maximal ones only — every other containment is a path through these — and the whole graph is enumerated by closing every subset of each group's operations, so nothing is here because a table said so. Operations

The descent with no shortcut

A subgroup can give up operations, or it can give up translations. Hermann's theorem says that a *maximal* subgroup does one or the other and never both at once — which is why a crystal losing symmetry can be followed one clean step at a time, and why every route from p6m down to p1 has exactly three steps.

 Friedel's law, as an equality rather than a resemblance. Each pair of bars is a reflection and its opposite for a structure of three atoms in no particular arrangement. They are the same height, and not approximately: with real scattering factors, negating the indices conjugates the structure factor, and conjugation does not change a modulus. The test behind this figure requires the largest difference over 40 pairs to be below 10⁻⁹ and it comes back exactly zero. This is why a diffraction pattern is centrosymmetric whatever the crystal is, and why the thirty-two classes collapse to eleven before a structure is even proposed. How it is known

The law that hides handedness

With real scattering factors, negating the indices conjugates the structure factor and leaves the intensity exactly alone — so every diffraction pattern is centrosymmetric whatever the crystal is. The escape is an imaginary component that the negation does not touch, and it is how the handedness of a molecule is measured.

 3 lattices. 3 lattices: hexagonal P, with 24 symmetries; rhombohedral P, with 12 symmetries; hexagonal R, with 12 symmetries. The corner points are the conventional cell; the points in the second colour are the centring translations, drawn at every position inside the cell rather than one per face. The cell shapes are the picture's, chosen so no two systems look alike; only the angles a system is defined by mean anything. Lattices

A lattice described on somebody else's axes

R-centring a hexagonal cell does lower its symmetry, from twenty-four to twelve — and the lattice that results is the fourteenth, the rhombohedral one, which already appears on the list under its own axes. It is the only row in the enumeration where losing symmetry and being a duplicate are the same verdict.

 Two-colourings of the seventeen. How many ways each of these 17 plane groups can be two-coloured so that every symmetry either preserves the colours or exchanges them. 74 in all, each one a subgroup of index two enumerated by trying every assignment of colours to a generating set and keeping the assignments that turn out to be consistent. p3 admits none: a homomorphism onto a group of order two has nothing to send a three-fold rotation to but the identity, and once the rotation and its conjugates are killed nothing is left to reverse the colours. pmm admits the most, with 15. Every count is one less than a power of two because the homomorphisms of a group onto the two-element group are the non-zero elements of a vector space over that field. The classification

Two colours, and a symmetry that swaps them

A chessboard and a grid of identical squares have the same group, which is plainly not what anybody sees. Admitting the colour swap as an operation gives a finer classification — and one of the seventeen turns out to admit no two-colouring at all.

 Fddd has two published origins. The two conventions, computed from the operations. The International Tables place the origin at the point of highest site symmetry, and also at a centre of inversion, and for this group those are different points — so the group is printed twice, with every coordinate in the second table shifted by (-0.125, 0.125, -0.125) from the first. A structure published on one and read on the other has every atom in the wrong place by that vector, the refinement fails in a way that looks like bad data, and nothing in the symbol says which was used. Into space

Two origins for one group

The International Tables place the origin at the point of highest site symmetry, and also at a centre of inversion. For twenty-four of the two hundred and thirty those are different points, so the group is printed twice with every coordinate shifted — and nothing in the symbol says which table a structure was written against.

 Every property count, in every class. For each of these 32 classes, how many independent components a property may have: piezoelectric moduli from 18 down to 0, pyroelectric vector from 3 down to 0, gyration tensor from 6 down to 0. Every number is a character averaged over the class's own operations, computed in the lattice basis with integer arithmetic. A zero means the symmetry forbids the property outright; a positive number means it does not forbid it, which is a weaker statement than it is usually read as. What symmetry decides

Permitted is not present

A symmetry argument says which components of a property may be non-zero. It is routinely read as saying they are — and the gap between the two is where every practical use of this table either works or quietly fails.

 Sublattices of index n in the plane. For each index up to 12: the number of sublattices found by building every Hermite normal form of that determinant, and the number the Dirichlet series ζ(s)ζ(s−1) predicts — the sum of the divisors in the plane, and a longer sum in space. The two columns are computed by routines that share no code, and the figure does not appear at all if any row disagrees. Lattices

How many ways there are to thin a lattice

A sublattice of index n keeps one lattice point in n, and there is never only one way to do it. In the plane the number of them is the sum of the divisors of n; in space it is a longer sum; and both are counted here by writing every one of them down.

 Each arithmetic class holds exactly one symmorphic group. The arithmetic crystal classes this site enumerates in full, with the number of space groups each produces and the number of those that are symmorphic — that is, that have an origin at which every operation's translation part vanishes. The right-hand column is one in every row, over 25 groups in all, and the figure asserts it rather than reporting it. That is the bijection behind the number 73: there are seventy-three arithmetic crystal classes in three dimensions and seventy-three symmorphic space groups, and the correspondence is this one, class by class. Into space

One symmorphic group per class

Every arithmetic crystal class holds exactly one space group in which some origin clears every translation part at once. That bijection is why there are seventy-three symmorphic space groups and seventy-three arithmetic classes, and it is checked here class by class rather than counted.

 Every vector between every pair of atoms. The Patterson map of a four-atom structure: the transform of the intensities with every phase set to zero, so it is computable from a measurement and nothing else. Its peaks are not atoms but the vectors between them, and the ringed one is the strongest that is not the origin — taken here as an interatomic vector exactly as a crystallographer takes the vector between two heavy atoms. That it really is one of the structure's own vectors is checked rather than assumed: it lands within 0.0031 of a cell of a difference of two positions, and it sits 0.67 of a cell from the origin, well outside the skirt of the tall peak there. A candidate taken too close to the origin is the same peak seen again and the whole method fails quietly. How it is known

Solving from the vector set

A Patterson map contains a copy of the structure laid over every atom in turn. Shift it by one interatomic vector, take the pointwise minimum with itself, and the copies that fail to coincide are cut away — leaving the structure, together with its inverse, from a measurement that carries no phases at all.

 How often a dot gives the wrong group. Every position on a grid inside the cell, tried as a single-dot motif for each of the seventeen groups. The bar is how often the resulting pattern turned out to have more symmetry than the group it was made with — so the caption would have been wrong and nothing about the picture would have shown it. The classification

The Alhambra question

Textbooks say the Alhambra contains all seventeen wallpaper groups. Careful analysts of the same building have counted eleven, thirteen, fourteen and seventeen — and the disagreement is not about the mathematics but about what counts as an instance.

 Sliding the window catches different points. The periodic lattice that cut-and-project starts from, with the strip drawn at two positions 0.21 apart, which is 15 per cent of the window's width. Most lattice points are caught by both; a few are caught by one and not the other, and those are the whole difference between two quasicrystals. The slope has not changed, so the density, the two tile lengths and the ratio of their frequencies are identical — the offset is a parameter with no energy attached to it, which is what makes a phason a degree of freedom rather than a defect. Order without repetition

The freedom a crystal has not

Slide the window of a cut-and-project construction and the tiling changes — different tiles in different places — while its density, its tile ratio and its diffraction pattern do not. That parameter is a phason, it costs nothing, and no local measurement whatever can determine where it sits.

 The origins of p2 that change nothing. One cell of p2 with its pattern, and every point marked to which the origin may be moved without a single operation of the group changing its translation part. There are 4 of them per cell, and the count does not change when the search grid is refined, so it is a fact about the group rather than about the grid. Two coordinate lists differing by one of these vectors describe the identical arrangement, which is why no structure's coordinates are ever unique. Operations

The same pattern, described twice

Two coordinate lists for one structure can disagree in every number and describe exactly the same arrangement, because a group does not fix its own origin. The operations that may be applied to a description without changing what it describes are its normaliser, and they can be found by looking at pictures rather than at matrices.

 A spontaneous vector in 222. Averaging each of the three axes over the 4 operations of 222 leaves 0 independent components. No direction survives, so the class permits no spontaneous polarisation at all — which is a statement about what is forbidden, not about any measurement. What symmetry decides

The ten with a direction of their own

A crystal has a spontaneous electric polarisation only if some direction is left completely alone by every one of its symmetry operations. Ten of the thirty-two classes have such a direction, and the same ten are computed here twice by routes that share nothing but the group.

 Six classifications, and which are enumerated here. The families of symmetry groups by how many directions they repeat in and how many they live in. The thirty-two crystal classes, the seven friezes and the seventeen plane groups are each built from their own operations and counted. The seventy-five rod groups, the eighty layer groups and the two hundred and thirty space groups are numbers from the literature, marked as such wherever they appear: reaching them needs the translation extensions and their equivalences in full, which is the content of the classification rather than an application of it. The subperiodic cases sit exactly between the two halves, which is why they are so easy to assume are already known. The classification

A layer is not a wallpaper

A sheet repeats in two directions and lives in three, and its symmetry group is not one of the seventeen. There are eighty of them, the difference between one and another is a single sign per operation, and the arithmetic that supplies those signs is the arithmetic of a two-coloured pattern.

 Σ5: two square lattices at 36.87°. Two square lattices, one turned through 36.87° about a shared point. At this angle one point in 5 lands exactly on a point of the other lattice — 29 of the 149 drawn — and those shared points are themselves a lattice, the coincidence site lattice, of index 5. The angle comes from tan(θ/2) = 1/3, and Σ is the odd part of 3² + 1² = 10. Nothing here is measured: whether a point is shared is decided by an integer congruence. Symmetry at work

Turn a lattice against itself and almost nothing lines up

Two copies of one lattice rotated about a shared point share that point and, at almost every angle, no other. At a discrete set of angles they share a whole sublattice — one point in three, or five, or seven — and a grain boundary built on such an orientation costs a fraction of what a general one costs, because a fraction of the atoms are already where both sides want them.

 Which indices have a square sublattice. For each index up to 26: how many sublattices of the square lattice are themselves square, found by testing whether the quarter-turn maps each one onto itself; the same count as a sum over divisors, +1 for each divisor one more than a multiple of four and −1 for each one less; and the ways of writing the index as a sum of two squares. The three agree at every row, which is Fermat's theorem — and it says that 3, 7 and 11 have no square sublattice at all while 5, 13 and 17 have two. Lattices

The sublattices that stay square

A sublattice of the square lattice is itself square exactly when its index is a sum of two squares — so index five has two and index seven has none, and which superstructures a surface can form is decided by a theorem of Fermat's about primes.

 What the inversion does to three sums in 4/mmm. The 16 operations of 4/mmm come in pairs — every operation together with its own negative, because the class contains the inversion — and each row pairs the two terms they contribute. For an even-rank polar property the pair is two equal bars: the inversion changes an even number of indices and the character cannot see it, so the average is whatever it was before the inversion was added. For an odd-rank polar property and for an axial one the pair is a bar and its reflection, and the sum is exactly zero — which is why piezoelectric moduli and gyration tensor are forbidden here outright rather than merely small. Neither statement is about this class: the cancellation is checked over all 11 centrosymmetric classes and all four odd or axial properties every time this figure is drawn. What symmetry decides

Twenty of the twenty-one

Twenty-one crystal classes have no centre of symmetry, and twenty of them permit piezoelectricity. The exception is 432, which has twenty-four operations, no inversion, and a character sum that cancels to nothing — and the reason it fails is not that it has too much symmetry in any ordinary sense.

 Every coincidence index is odd. The rotations that bring a cubic lattice into coincidence with itself, up to index 25: 17 distinct relations across 12 indices, each found by enumerating integer quaternions and each index computed as the size of a sublattice rather than from the usual formula — the two are then required to agree. 5 of the 12 indices carry more than one relation, which is why the tables write 13a and 13b. Every index is odd. That is not a feature of this range: a rational orthogonal matrix written in lowest terms has an odd denominator, so the factors of two always cancel. Symmetry at work

Every coincidence index is odd, and in the plane most of them do not exist

The indices at which two copies of a cubic lattice share points are 3, 5, 7, 9, 11 and every odd number after them. There is a two-line proof that no even index can occur. Ask the same question about a square lattice and the answer is a different list entirely, governed by which numbers are sums of two squares — so Σ3, which is the commonest boundary in every metal, has no plane analogue at all.

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