Crystal Structure

In mineralogy and crystallography, a crystal structure is a unique arrangement of atoms in a crystal. A crystal structure is composed of a motif, a set of atoms arranged in a particular way, and a lattice. Motifs are located upon the points of a lattice, which is an array of points repeating periodically in three dimensions. The points can be thought of as forming identical tiny boxes, called unit cells, that fill the space of the lattice. The lengths of the edges of a unit cell and the angles between them are called the lattice parameters. The symmetry properties of the crystal are embodied in its space group. A crystal's structure and symmetry play a role in determining many of its properties, such as cleavage, electronic band structure, and optical properties.

Unit cell

The crystal structure of a material or the arrangement of atoms in a crystal structure can be described in terms of its unit cell. The unit cell is a tiny box containing one or more motifs, a spatial arrangement of atoms. The unit cells stacked in three-dimensional space describe the bulk arrangement of atoms of the crystal. The crystal structure has a three dimensional shape. The unit cell is given by its lattice parameters, the length of the cell edges and the angles between them, while the positions of the atoms inside the unit cell are described by the set of atomic positions (xi,yi,zi) measured from a lattice point.

Although there are an infinite number of ways to specify a unit cell, for each crystal structure there is a conventional unit cell, which is chosen to display the full symmetry of the crystal (see below). However, the conventional unit cell is not always the smallest possible choice. A primitive unit cell of a particular crystal structure is the smallest possible volume one can construct with the arrangement of atoms in the crystal such that, when stacked, completely fills the space. This primitive unit cell will not always display all the symmetries inherent in the crystal. A Wigner-Seitz cell is a particular kind of primitive cell which has the same symmetry as the lattice. In a unit cell each atom has an identical environment when stacked in 3 dimensional space. In a primitive cell, each atom may not have the same environment.

Classification of crystals by symmetry

The defining property of a crystal is its inherent symmetry, by which we mean that under certain 'operations' the crystal remains unchanged. For example, rotating the crystal 180 degrees about a certain axis may result in an atomic configuration which is identical to the original configuration. The crystal is then said to have a twofold rotational symmetry about this axis. In addition to rotational symmetries like this, a crystal may have symmetries in the form of mirror planes and translational symmetries, and also the so-called compound symmetries which are a combination of translation and rotation/mirror symmetries. A full classification of a crystal is achieved when all of these inherent symmetries of the crystal are identified.