Crystallography & Symmetry
patterns derived from their groups
Concept

Unit cell — where it appears

A parallelogram or parallelepiped whose translates tile the plane or space, picked by convention rather than fixed by the lattice. Every lattice has infinitely many, so knowing which convention is in force is the difference between a symbol that means something and one that does not.

Named by 10 essays across 4 fields — each of them below, with the objects they name alongside it.

The hexagonal lattice. Every periodic pattern in the plane repeats on one of five lattices. The classification is by which point symmetries the lattice itself admits, and the five are exhaustive — a sixth would need a rotation order no lattice can carry.

The lattice underneath

Strip a pattern of everything but its repeats and a grid of points is left. That grid is not decoration — it is the object that decides which symmetries the pattern is permitted to have.

lattices · Lattice Two cells of equal area on one rhombic lattice. One lattice — the rhombic lattice that cm sits on — with two parallelograms drawn on it: the conventional cell, and a sheared cell whose edges are the integer combinations (1, 0) and (1, 1) of it. The points are identical in both outlines; only the description changes. Each cell's contents were counted by writing every lattice point in that cell's own coordinates and sharing each one out between the cells that meet at it — a quarter at a corner, a half on an edge, one inside — and the totals come to 1 and 1, which are the determinants of the two matrices. The alternative has determinant one, so its inverse is integral and it generates exactly the same lattice; that is the whole condition, and it is why a lattice has infinitely many bases and no arithmetic can prefer one.

The cell is a choice, the lattice is not

Every lattice has infinitely many unit cells and infinitely many bases, and crystallography picks one by convention. Knowing which convention is in force is the difference between a symbol that means something and a symbol that means nothing.

lattices · Lattice 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.

Why the bigger cell wins

A centred cell has twice the area it needs and crystallography prefers it anyway. The preference is not conservatism — it buys operations that read as whole numbers along the axes, and the price is a set of reflections that vanish for reasons having nothing to do with the crystal.

lattices · Centring The Wigner–Seitz cell of the hexagonal lattice. Every point closer to the central lattice point than to any other. The faint lines run to the 6 neighbours whose perpendicular bisectors bound the region; every other lattice point is cut off by one of them. The cell has exactly the area of a unit cell — asserted while the figure is drawn, against √det G computed from the metric — and it carries all 12 of the lattice's symmetries, which a conventional cell need not. Nothing was chosen to build it: no basis, no axes, no convention. Two people who agree about the lattice cannot disagree about this cell.

The cell nobody chose

Every unit cell on this site is a convention, and one construction escapes the warning entirely: the region of the plane closer to one lattice point than to any other. It needs no basis, no axes and no rule — and its combinatorics are decided in integers, with the square roots confined to drawing it.

lattices · Wigner–Seitz cells The first 4 zones of the square lattice. Zones one to 4, each in its own shade. The n-th zone is the set of wavevectors with exactly n − 1 reciprocal lattice points nearer to them than the origin is, so the boundaries are the perpendicular bisectors and nothing else. The zones get further out and break into more pieces — 1, 4, 8, 12 fragments — and every one of them has the area of a single cell.

The zones above the first

The second Brillouin zone is a scattering of disconnected fragments in a different part of reciprocal space from the first, and it has exactly the same area. So does the third, and the seventh. The reason is that each of them is the first zone, cut up and moved.

lattices · Wigner–Seitz cells 7 cells explain the lines; one of them is right. A line list from a face-centred cubic cell of 5.64 Å, with a realistic error added, handed to a sweep over every cubic cell between 2 and 12 Å in all three centrings. 7 distinct cells explain every line within the tolerance, and each is a genuine solution rather than a numerical accident. The true cell comes top by de Wolff's figure of merit — the last Q over twice the mean discrepancy times the number of lines the candidate says should have been visible — which punishes a candidate for predicting lines nobody saw. That is the whole of what makes indexing decidable in practice: not the arithmetic, which has many answers, but a criterion for preferring one.

Indexing a powder pattern

A powder pattern is a list of numbers and a cell is six. Getting the second from the first is the first step of every powder study and the one that fails — because the arithmetic has many answers, and choosing between them is a ranking rather than a deduction.

applied · Indexing two chains, periods 1 and 1.62. Two interpenetrating chains of atoms with periods 1 and 1.62, whose ratio is irrational, so no length is a whole number of both. Each chain is displaced from its own lattice by a wave with the other's period — the short ticks show each atom's displacement from where an unmodulated chain would put it — which is what makes this one crystal rather than two side by side. Nothing here is a unit cell: any length chosen contains a whole number of one chain's atoms and a fractional number of the other's.

Two lattices, one crystal, and no cell at all

A modulated crystal has a lattice and a wave running through it. A composite has neither host nor guest: two interpenetrating substructures with periods that share no common multiple, each modulating the other. Every reflection needs an index from both, and the unit cell a diffractometer reports belongs to whichever half scattered harder.

aperiodic · Modulation Three places to put the boundary. A large site and a small one, with three candidate boundaries between them. Halfway is the ordinary Voronoi cell and it cuts through the large sphere. Splitting in the ratio of the radii is the natural repair and its surfaces are not planes, so the cells do not fit together. The power plane sits where the tangent lengths agree, which is further from the large site than halfway and is still a plane — and being a plane is the whole reason the construction works.

Where the boundary goes when the atoms differ

Assigning each point of space to the nearest atom is the right rule only when every atom is the same size. Splitting the distance in the ratio of the radii is the obvious repair and it produces curved faces that do not fit together. The repair that works measures to a sphere rather than to a point: the boundary stays a plane, the cells still tile exactly, and a small enough atom loses its cell altogether — at a radius ratio of exactly one in eight.

lattices · Wigner–Seitz cells The five, as generator counts. Each of the five convex bodies that tile space by translation, built as the set of combinations of a handful of vectors with coefficients between zero and one. Three generators give a cube, four give either a hexagonal prism or a rhombic dodecahedron depending on whether three of them are coplanar, five give the elongated dodecahedron and six the truncated octahedron. The last column is what the same number of generators would give in general position, and the shortfall is the number of faces lost to coplanarity.

Every parallelohedron is a shadow of a cube

Take a few vectors and form every combination of them with coefficients between zero and one. All five of the convex bodies that tile space by translation come out of that recipe, from three vectors, four, four, five and six — and since the recipe is exactly the image of a cube of that many dimensions, the truncated octahedron is a three-dimensional shadow of a six-dimensional cube. The five are not the generic answers: they are the degenerate ones, and the degeneracy is what the tiling demands.

classification · Wigner–Seitz cells The three minima of seven lattices. Every lattice scaled to covolume one, with the smallest radius at which a ball holds one, two and three independent lattice vectors. The last column is the shortest vector as a fraction of the longest any lattice of this volume can have — Hermite's constant — and only the face-centred cubic lattice reaches it. The fifth column is the product of the three, which is capped whatever the lattice.

A lattice cannot have all its vectors long

The three successive minima are the radii at which a ball first holds one, two and three independent lattice vectors. Nothing bounds any of them above on its own — a cell can be flattened without limit — but Minkowski's second theorem caps their product, so pushing one up forces another down. That is why every crystal has a shortest direction worth naming, and why a very anisotropic cell has a very short one.

lattices · Lattice

Named alongside it

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

Wigner seitz cellRelevant vectorBrillouin zoneCentringConvexityGram matrixHolohedryIndexingLatticeOrigin choicePrimitive cellReciprocal lattice

All concepts