Crystallography & Symmetry
patterns derived from their groups
Concept

Metric tensor — where it appears

The table of dot products of a basis, which holds every length and angle a lattice has and no orientation whatever. Two lattices are the same lattice exactly when their reduced metrics agree, entry for entry.

Named by 16 essays across 6 fields — each of them below, with the objects they name alongside it.

Two habits of {101̅}, one set of angles. The same 12 faces of class 6/mmm, grown to different distances from the centre. The outline changes completely and not one interfacial angle moves, because a face's orientation is set by the lattice and its extent by how fast it grew. That is Steno's law, and it is the reason a goniometer measures something about the substance rather than about the specimen.

The angles belong to the substance, the shape to the specimen

Two crystals of the same mineral can look nothing like each other and still have exactly the same angles between corresponding faces. That is the oldest quantitative law in the subject, and what it measures turns out to be the shape of the unit cell — which means a brass instrument from 1809 was reading lattice parameters a century before anyone knew there were any.

applied · Forms The round trip, on Pnma. 8 operations were generated from the standard generators of Pnma; the orbit of three points in general position was formed, the group was discarded, and 8 operations were rediscovered from the 24 points alone. The two sets are identical, which is what the figure asserts.

Forgetting a group in three dimensions

For three phases this site said its machinery was two-dimensional and decided nothing about a space group. That was true, and it was a limit rather than a principle — nothing in the decidability argument mentions the number two.

space-groups · Space groups The fourteen Bravais lattices. All fourteen lattices: triclinic P, with 2 symmetries; monoclinic P, with 4 symmetries; monoclinic C, with 4 symmetries; orthorhombic P, with 8 symmetries; orthorhombic C, with 8 symmetries; orthorhombic I, with 8 symmetries; orthorhombic F, with 8 symmetries; tetragonal P, with 16 symmetries; tetragonal I, with 16 symmetries; rhombohedral P, with 12 symmetries; hexagonal P, with 24 symmetries; cubic P, with 48 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.

Twenty-five cells, and fourteen lattices

The usual picture of the fourteen Bravais lattices is a plate of fourteen boxes, which is the answer with the argument removed. The argument is one question asked of twenty-five candidates, and the question has a computable answer.

lattices · The fourteen Bravais lattices 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.

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.

lattices · The fourteen Bravais lattices The thirty-two, in both notations. Each class with the symbol crystallography uses and the symbol spectroscopy uses, both derived from the class's own matrices. The Hermann–Mauguin symbol is a report on three families of directions, read in an order the lattice system fixes. The Schoenflies symbol is a report on a construction: a principal axis of order n, whether there are n twofold axes across it, and which mirrors were added. Neither can be computed from the other without going back to the group, which is why the two lists are set beside each other rather than one derived from the other.

One class, two names

Hermann–Mauguin names directions and Schoenflies names a construction, and the two are derived here from the same integer matrices by computations that share no step. Neither can be obtained from the other without going back to the group — which is why a molecule has one kind of symbol and a crystal has both.

point-groups · Crystal classes Averaging a metric over the group. The 3 pale ellipses are the unit circle carried by each element of a finite group of rational matrices — none of them a rotation, because the group has been skewed out of the orthogonal ones on purpose. Their average is the heavy ellipse, and it is invariant: MᵀAM = A for every element, exactly, in rational arithmetic. So a finite group of matrices is always a group of isometries of some inner product, and every question about how large such a group can be becomes a question about the symmetries of an ellipse. The space of invariant forms here is 1-dimensional, so up to scale the average is the only one.

The average that makes it finite

Two arguments every classification leans on are usually assumed rather than made: that a finite group of motions fixes a point, and that a finite group of integer matrices preserves a metric. They are the same trick — average over the group — and the trick fails exactly where it should.

restriction · Finiteness One net, six descriptions, four different answers about its symmetry. The honeycomb written against six bases of ℤ², all of them the same net. The detector tests each lattice type's holohedry in standard position, so a symmetry written against another basis is a matrix that is not in the list and is never tried — and the answer comes back as p6m, or an unnamed group of order four, or p2, or cmm, depending on how the voltages were typed. The metric column is the form the net's own edges make, inverted; the reduced column is that form after Lagrange–Gauss reduction, and it is the same in every row, which is what makes the last column a property of the net.

The symmetry a net was written with

A net has no coordinates, so its symmetry is whatever its best drawing has. This collection measured that by handing the drawing to a detector — and the detector tests a fixed list of matrices, so the answer depended on which pair of translations the voltages had been written against. The honeycomb came back as p6m, or p2, or cmm, or nothing, one net and four answers.

applied · Nets One change of basis turns a Gram into its own adjugate. For each Gram matrix: the matrix after the basis change by a right-angle rotation, and the adjugate. They are equal, always — and the adjugate is the determinant times the inverse, which is the dual lattice's Gram. So the dual is the same lattice on a rotated basis, scaled by one over the determinant. Five rows are the named plane lattice types and the rest have entries picked at random, because the claim is an identity in integers and not a property of the five.

Every plane lattice is its own dual

The dual of a lattice has the inverse Gram matrix, and in two dimensions the inverse is the adjugate over the determinant — which is what one particular change of basis does to a Gram. So a plane lattice's dual is the lattice itself, turned through a right angle and scaled, for every lattice with no exception. In three dimensions it is a condition, and the face-centred and body-centred cubic lattices are duals of each other rather than of themselves.

lattices · Lattice 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 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 Free going down, two conditions going up. The edge between p2 and p4 in the diagram of maximal translationengleiche relations, read in both directions. Downwards it costs nothing: the quarter-turns are discarded and the lattice is exactly the lattice that was there, so every p4 pattern contains a p2 pattern. Upwards the added quarter-turns must carry the lattice onto itself, which forces the cell to have equal edges at a right angle — two conditions on a general oblique cell, which has only two parameters to give. So a p2 structure has a p4 supergroup exactly when its measured cell happens to be square, and the question is about the metric rather than about the group.

Going up costs the cell a parameter

The usual asymmetry — finitely many maximal subgroups below, infinitely many minimal supergroups above — is false in both halves for a plane group. Both directions are infinite and equinumerous index by index. The real asymmetry is that 17 of the 31 edges cost the lattice a parameter going up and nothing going down.

operations · Subgroups An orbit on a parabola, discrete and cocompact. The images of the origin under the group generated by two commuting affine maps of the plane: A slides one step along x and lifts y by the x it started at plus a half, and B is the translation by one in y. The images are the points with whole-number first coordinate and second coordinate a whole number above half the square of it, so the large dots lie on the dashed parabola and the small ones are the rest of the orbit. No two distinct images come closer than 1.000, and no point of the square between the axes lies farther than 0.610 from one — so the action is discrete and its quotient is compact, which is exactly what Bieberbach's first theorem asks for.

Straight lines, and no distances

Every finiteness met so far rests on the motions preserving a metric, because the trick that produces one is an average and an average needs something to average over. Keep the straight lines and drop the distances, and Bieberbach's first theorem is false in the plane — by an example two lines long, whose group is the plane's own translations and whose translations have rank one.

restriction · Finiteness Three rules for 'square' are three shapes, and the cell falls between them. A measured cell placed by how far it is from each of the two conditions a square cell needs — equal edges across, a right angle up — each in its own standard uncertainties, so the square cells are the origin. Three rules for accepting the cell as square at the five per cent level are three regions. The two-condition χ² accepts inside the larger circle, of radius 2.45; testing each condition separately accepts inside the square of half-side 1.96; reading the distance as if it were one condition accepts inside the smaller circle, of radius 1.96. The measured cell, 2.22 and 0.75 from the two conditions, is inside the first region and outside the other two.

Two conditions are not one condition twice

Whether a plane structure has a higher-symmetry supergroup is decided by its measured cell, and the obvious measure — how many standard uncertainties the cell sits from a right angle, or from equal edges — cannot rank the candidates on its own. A square needs two conditions and a rectangle one, so a single distance means different things on each; counted properly, a square can score above the equal-edged lattices that contain it, and walking up the diagram one condition at a time is the reading that keeps the ranking coherent, at a price that has to be paid in its error rate.

operations · Subgroups Every stratum a primitive cubic cell lies on, and the steps between them. The ten lattice strata a primitive cubic cell lies on, from triclinic, with no condition, to cubic, with five, each with the number of linear conditions it imposes on the cell's six parameters, joined wherever one adds conditions to the other with nothing between. There are 14 steps and 10 paths from the bottom to the top: nine of four steps, through a monoclinic, the orthorhombic and a tetragonal stratum, and one of two, through the rhombohedral.

A cubic cell has fourteen chances to fail

In the plane, deciding whether a measured cell is square meant two steps up a short diagram, and dividing the error rate between them fixed the test. In space, a primitive cubic cell sits on ten strata joined by fourteen steps on ten different paths, and a walk that tests every step at five per cent calls more than a quarter of true cubic cells something less. Dividing the level by the steps of one path is not enough and dividing it by all fourteen is too much. Measured directly, the right level is two-thirds of a per cent a step, and calibrated that way the walk notices a tetragonal distortion more often than the single test it replaces.

operations · Subgroups 1,694 positions, 1,182 sets on the general cell, and 1,128 on the best. Every affine type of space group by crystal system: its Wyckoff positions, the sets those fall into under the normaliser on the cell the group requires, on the best cell it may sit on, and under the whole affine normaliser. The total is 1694 positions, 1731 with enantiomorphs counted twice, 1182 sets on the general cell and 1128 on the best, which equals the affine 1128 in every system. The two columns differ only in the orthorhombic system and in one monoclinic type.

One cell reaches every Wyckoff set

In the plane, every identification the affine normaliser makes between two positions is made by an isometry of some cell, and the essay that found this warned against carrying it into space, where changes of basis can mix axes without limit. It carries. The 1,731 positions of the 230 groups were found from stabilisers and the sets from normalisers, and on one cell for each type the two partitions agree. Past the monoclinic system that is a one-line average. Below it, the infinite normaliser turns out to have nothing left to join.

operations · Normalisers The subgroups of index two, and what joins them. Every affine type of space group by crystal system: its subgroups of index two, 1813 in all; classes under the origin shifts alone, 1392; classes under the whole affine normaliser, 1159; and the fewest classes one cell can give, 1161. Best cell and affine agree in every system except the triclinic.

No cell joins the seven halves

Every identification the normaliser makes between Wyckoff positions is made by an isometry of some cell, and it was natural to expect the same of subgroups. It nearly is. Across all 219 types and their 1,813 subgroups of index two, one cell does everything the normaliser does, except in the two triclinic groups. P1 has seven ways to be halved, and its normaliser makes them all one. No cell can, because seven is the number the crystallographic restriction forbids.

operations · Normalisers

Named alongside it

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

HolohedrySubgroupLattice automorphismNormaliserBravais latticeConjugationEquivalent originLattice typeOrbitCentringChange of basisCrystal system

All concepts