Crystallography & Symmetry
patterns derived from their groups
Concept

Normaliser — where it appears

The operations of space that carry a given group onto itself, a set which can be larger than the group and need not be crystallographic. It decides when two coordinate lists describe the same structure, which is why a database that ignores it holds the same crystal twice.

Named by 13 essays across 6 fields — each of them below, with the objects they name alongside it.

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.

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.

operations · What symmetry is 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.

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.

space-groups · Settings 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.

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.

operations · Normalisers How many ways each class can lose symmetry. Every crystal class, with the number of distinct classes it can descend to — 247 parent-and-child pairs in all across the thirty-two, counted up to conjugacy in the parent, which is the equivalence that says two descents differing only by which axis was chosen are one transition. The count rises steeply with the order of the parent, which is why the cubic and hexagonal holohedries dominate the list of materials with rich domain structures.

Two hundred and forty-seven descents, or two hundred and twelve

How many distinct ways can a crystal lose symmetry? Counting parent-and-child pairs up to conjugacy in the parent gives 247. The standard enumeration in the ferroics literature gives 212, and the operation that merges the extra thirty-five turns out to be a rotation through forty-five degrees — which no lattice may have, and which no integer matrix in a lattice basis can therefore express.

applied · Domains P222: 16 descriptions of one structure. P222 has 4 operations in a cell. 8 origins leave every one of them exactly where it was, and 8 linear parts of the lattice's holohedry normalise the group, so its Euclidean normaliser has 64 elements per cell and the index is 16. That index is the number of coordinate lists that describe one and the same arrangement of atoms. Each was applied to a motif and the resulting point sets compared: the numbers differ and the sets are identical, which is the check that makes the count mean anything.

One crystal, and sixteen coordinate lists

Two structure reports can disagree in every number and describe the same arrangement of atoms, because a space group does not fix its own origin or its own axes. How many genuinely different lists there are is the index of the group in its Euclidean normaliser — a number, computable, and the thing a structural database has to divide out before it can say two entries are the same compound.

operations · Normalisers 18 extension classes, 17 groups. Each of the thirteen arithmetic classes with the number of ways translations may be attached to it — its cohomology — the shape of that group, and how many distinct plane groups the classes come to once the changes of basis that are mere relabellings are quotiented out. The two columns differ in exactly one row, 2mmp, where four extension classes are three groups because two of them are the same group with the axes swapped. No lattice is drawn anywhere in this computation.

Seventeen, without a picture

Every other count of the plane groups has a plane in it — a pattern generated, a domain folded, an orbifold's curvature spent. The same seventeen come out of pure algebra: attach translations to a point group, keep the assignments that close, throw away the ones that differ only by where the origin was put, and add up over the thirteen arithmetic classes.

classification · Cohomology One group refuses two colours and three refuse three. The two counts side by side, with the rows that refuse a number of colours marked. p3 is the only group with no two-colouring; p4, p4m and p4g are the only ones with no three-colouring. Neither list is a subset of the other and both come from the same arithmetic — a rotation order that divides nothing the symmetric group has.

What a half-turn does to three colours

Ten of the seventeen plane groups have no three-colouring, because a half-turn cannot permute three colours cyclically — that is the first rung of this ladder and it is true. Drop the word cyclically and the answer changes completely: a half-turn permutes three colours perfectly well by swapping two and fixing one, and only the three four-fold groups refuse three colours at all.

classification · Colour Twenty-two halvings the fourteen lattices permit. Every lattice has exactly seven subgroups of index two, whatever its shape. The third column is how many of the seven the lattice's own group carries onto themselves, and the fourth is how many of those survive as distinct types once a change of basis within the type is allowed to identify them. The running total ends at twenty-two, which with the fourteen grey lattices is the thirty-six magnetic Bravais lattices — and the row that ends at zero is the face-centred cubic lattice.

The halving a lattice will not permit

Admit time reversal and a lattice splits into points that leave the moments alone and points that reverse them. The second set is a coset of a subgroup of index two, and every lattice has exactly seven of those, whatever its shape. What differs is how many of the seven the lattice's own symmetry survives — and the face-centred cubic lattice survives none of them.

lattices · Magnetic Seventy-three arithmetic classes, from fourteen groups. Every subgroup of every lattice's own group, split by whether the subgroup's own Bravais group is that lattice's. The ones that are not belong to a lower lattice and are counted there, which is what stops the same class being counted twice. The running total ends at seventy-three, and no conjugacy in GL(3, ℤ) was ever decided.

Seventy-three, without a search

The unit a space group is built from is a point group together with the lattice it acts on, and there are seventy-three of them. Getting there looks like it needs conjugacy in GL(3,ℤ), which is a search this collection tried and abandoned. It does not: every finite group of integer matrices carries a canonical larger group that says which lattice it belongs to, and once that is computed the search has nothing left to do.

point-groups · The fourteen Bravais lattices Four groups whose description count a metric can raise. Every plane group, the number of ways of writing one arrangement down on the lattice the group requires, and the number on the most symmetric lattice it may sit on. Eight groups already occupy the most symmetric lattice available to them and have nowhere to go. Four have a metric that raises the count, by two and in one case by six. The starred rows belong to groups whose normaliser has a free direction, where the quantity is a count of grid points rather than an index and cannot be compared.

The normaliser is not a function of the group

How many ways there are of writing one structure down is computed from the group and printed in a table beside its name. It is not a property of the group. Draw a p2 pattern on a hexagonal cell rather than an oblique one and the number goes from four to twenty-four, with nothing done to the group at all.

operations · Normalisers One achiral motif in p4, chiral along one line and achiral along two. The same motif — three points with a mirror and no other symmetry — repeated by p4, the plane group of quarter-turns with no mirror, and placed with its mirror along three different lines of the square lattice. Along the first line the pattern has no operation that reverses orientation: it is chiral, although every piece of it is achiral. Along the second and third the motif's mirror is also a mirror of the whole pattern, and the detected groups are p4m and p4g; the mirror lines of each pattern are drawn. All three verdicts come from detecting the symmetry of the points and agree with whether the motif's mirror normalises p4.

A hand made of pieces that have none

Quartz is built from tetrahedra that have no handedness, and every quartz crystal is left-handed or right-handed anyway. Put a piece with a mirror into a pattern whose group has none, and the pattern keeps the piece's mirror only if that mirror lies on one of a few lines the group's normaliser draws. Anywhere else, the arrangement has a hand its parts do not.

space-groups · Chirality Seventy-two positions and the sets they fall into. Every plane group with the number of its Wyckoff positions, and the number of sets those positions fall into when the positions a normaliser exchanges are counted once: on the cell the group requires, on the most symmetric cell it may sit on, and under every change of basis carrying the group onto itself. 72 positions become 53 sets on the required cells and 51 on the best ones, and the last column never goes lower. The two groups a special cell changes are pmm and cmm.

The same site under two names

A structure report puts each atom on a Wyckoff position, and two correct reports of one crystal can name different positions. The positions that can trade places are exactly the ones the normaliser exchanges — and which those are depends on the cell as measured, not only on the group.

operations · Normalisers Subgroups, the classes a group sorts them into, and the sets its normaliser does. For every plane group, the number of subgroups of index two and of index three, the number of conjugacy classes those fall into under the group's own operations, and the number of sets they fall into under its Euclidean normaliser. Over the seventeen there are 74 subgroups of index two in 74 classes and 56 sets, and 82 of index three in 36 classes and 32 sets. 9 of the thirty-four rows have fewer sets than classes, which is where the tables' "equivalent" entries come from. Counts of subgroups and of classes agree with an independent count from transitive actions on n points.

Three of them, and they are equivalent

The subgroup tables print a count and sometimes a word beside it. Three subgroups of one type may be three copies the group itself shuffles, or three the group holds firmly apart and only a change of description exchanges. p3 has three copies of itself at index three, no operation of p3 moves any of them, and one shift by a third of a cell exchanges all three.

operations · Normalisers

Named alongside it

The objects these essays reach for when they reach for this one.

ConjugationHolohedryEquivalent originIndexOrbitSubgroupConjugacy classOrigin choiceSettingSite symmetryBravais latticeCoset

All concepts