Crystallography & Symmetry
patterns derived from their groups
Concept

Packing fraction — where it appears

The fraction of space filled by equal spheres placed at a lattice's points and made as large as fit. Maximising it over all lattices is a search over a two-parameter region whose answer sits at a corner, which is what makes the question finite.

Named by 6 essays across 3 fields — each of them below, with the objects they name alongside it.

One layer, and the two ways to sit on it. A close-packed layer — large pale discs, each touching six others, which is as tight as one layer of equal spheres can be. Its hollows come in two sets, marked in the two smaller colours, and a second layer must take one set or the other; the two choices are mirror images and equally good. The third layer then faces the same choice again, and this time the two answers are genuinely different: over the first layer, or over the hollows the second did not use. That single decision, repeated, is the whole of close packing — and nothing in the geometry prefers either answer, because both give the same density and the same number of touching neighbours.

Two stackings, one density

Stack spheres as tightly as they will go and the third layer has a free choice. Both answers fill exactly the same fraction of space and give every sphere the same twelve neighbours — and their space groups are Fm3̅m and P6₃/mmc, which is the only thing that tells them apart.

applied · Packing hexagonal: 0.5 and 0.577. The hexagonal lattice with both radii drawn together: the small circles are the largest that do not overlap and the large ones the smallest that leave no gap. The line runs from a lattice point to the deepest hole, which is a corner of the cell around it, and its length is the covering radius 0.5774 against a packing radius of 0.5. The deep hole was found by search on a grid of 24 and then refined, and checked afterwards against an independent grid.

Covering and packing want different lattices

A lattice has two natural radii — the largest spheres on its points that do not overlap, and the smallest that leave no gap — and both are radii of the same Voronoi cell. In the plane one lattice is best at both. In space the best packer and the best coverer are different lattices, and they are duals of one another.

lattices · Wigner–Seitz cells Observations per unknown, against resolution. Unique reflections divided by refinable parameters, for a triclinic cell, no angle a right angle, with three coordinates and six displacement parameters for every atom and one non-hydrogen atom per 18 ų, in a molecular crystal. The scale is logarithmic because the fall is a cube: 16.3 at 0.8 Å and 0.30 at 3 Å. The line at one is where a determination stops being over-determined, and it is crossed at about 2.0 Å.

The unknowns against the observations

A structure determination is a fit of some number of parameters to some number of measurements, and both counts can be worked out before any data exist. The ratio turns out not to depend on how large the crystal's cell is, or on how symmetric it is — only on the resolution, and on that as a cube.

diffraction · Resolution The whole space of plane lattices, and its corner. Every plane lattice appears exactly once in this picture. Scaling changes no density, so the leading coefficient is fixed at one; reduction then confines the other two to 0 ≤ b ≤ 1 ≤ c, and every lattice has exactly one reduced form. The curves are the levels of constant density, which are parabolas — a density d needs 4c − b² to equal (π/2d)². They crowd toward the corner b = c = 1, which is the hexagonal lattice at π/√12 ≈ 0.9069; the square lattice sits on the left edge at π/4 ≈ 0.7854. The picture is a search over a region rather than over a list, which is what makes the answer a decision: there is nowhere else for a lattice to be.

The densest lattice in the plane

Which arrangement of equal discs covers the most floor is a question about infinitely many lattices, and reduction turns it into a question about a two-parameter region with a corner. The answer is at the corner, and the argument finishes.

applied · Packing Four ways to lay a second row on the first. The same shape four times, with the upper row related to the lower one by a translation, a half turn, a glide and a mirror. In each case the upper row is pushed down until it touches, and the number is the density that results. The three that keep the shape the same way round come out within two per cent of one another; the mirror packs at 78 per cent of the best of them — 22 per cent less dense — because it presents a protrusion to a protrusion. Stated the other way round, the best of the four is 28 per cent denser than the mirror; the two percentages are the same measurement against two different bases, and neither is the other.

The four plane groups a molecule packs in

A molecule is not a disc: it has bumps and hollows, and packing it tightly means getting one molecule's bump into another's hollow. A mirror puts a bump against a bump. Filter the seventeen by that one observation and four survive — and the space groups the structural literature is mostly made of are the three-dimensional version of the same four.

applied · Packing How far apart points on a sphere can be kept. For each number of points, the largest smallest angle a search could find between any two of them. Two unit spheres touching a third do not overlap exactly when their contact points are 60° or more apart, so the largest count whose best arrangement still clears 60° is the kissing number. Twelve clears it with three degrees to spare and thirteen falls short by more than three. The circle column is the same problem in the plane, where the answer is exactly 360/n and needs no search at all.

The room a thirteenth sphere would need

Twelve equal spheres touch one, and whether a thirteenth could was argued in 1694 and settled in 1953. The reason it took so long is measurable: the twelve leave three and a half degrees of slack, which is enough room to look promising and not enough to use — and in the plane, where the same question has no slack at all, nobody ever argued.

applied · Packing

Named alongside it

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

Close packingCoordination numberKissing numberMeasurementSpace groupAsymmetric unitBasis reductionCountingCovering radiusDecidabilityDualityEnumeration

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