1.3 Crystal structure  (Page 2/9)

The cubic lattice is the most symmetrical of the systems. All the angles are equal to 90°, and all the sides are of the same length ( a = b = c ). Only the length of one of the sides ( a ) is required to describe this system completely. In addition to simple cubic, the cubic lattice also includes body-centered cubic and face-centered cubic ( [link] ). Body-centered cubic results from the presence of an atom (or ion) in the center of a cube, in addition to the atoms (ions) positioned at the vertices of the cube. In a similar manner, a face-centered cubic requires, in addition to the atoms (ions) positioned at the vertices of the cube, the presence of atoms (ions) in the center of each of the cubes face.

The tetragonal lattice has all of its angles equal to 90°, and has two out of the three sides of equal length ( a = b ). The system also includes body-centered tetragonal ( [link] ).

In an orthorhombic lattice all of the angles are equal to 90°, while all of its sides are of unequal length. The system needs only to be described by three lattice parameters. This system also includes body-centered orthorhombic, base-centered orthorhombic, and face-centered orthorhombic ( [link] ). A base-centered lattice has, in addition to the atoms (ions) positioned at the vertices of the orthorhombic lattice, atoms (ions) positioned on just two opposing faces.

The rhombohedral lattice is also known as trigonal, and has no angles equal to 90°, but all sides are of equal length ( a = b = c ), thus requiring only by one lattice parameter, and all three angles are equal (α = β = $\gamma$ ).

A hexagonal crystal structure has two angles equal to 90°, with the other angle ( $\gamma$ ) equal to 120°. For this to happen, the two sides surrounding the 120° angle must be equal ( a = b ), while the third side ( c ) is at 90° to the other sides and can be of any length.

The monoclinic lattice has no sides of equal length, but two of the angles are equal to 90°, with the other angle (usually defined as β) being something other than 90°. It is a tilted parallelogram prism with rectangular bases. This system also includes base-centered monoclinic ( [link] ).

In the triclinic lattice none of the sides of the unit cell are equal, and none of the angles within the unit cell are equal to 90°. The triclinic lattice is chosen such that all the internal angles are either acute or obtuse. This crystal system has the lowest symmetry and must be described by 3 lattice parameters ( a , b , and c ) and the 3 angles (α, β, and $\gamma$ ).

Atom positions, crystal directions and miller indices

Atom positions and crystal axes

The structure of a crystal is defined with respect to a unit cell. As the entire crystal consists of repeating unit cells, this definition is sufficient to represent the entire crystal. Within the unit cell, the atomic arrangement is expressed using coordinates. There are two systems of coordinates commonly in use, which can cause some confusion. Both use a corner of the unit cell as their origin. The first, less-commonly seen system is that of Cartesian or orthogonal coordinates (X, Y, Z). These usually have the units of Angstroms and relate to the distance in each direction between the origin of the cell and the atom. These coordinates may be manipulated in the same fashion are used with two- or three-dimensional graphs. It is very simple, therefore, to calculate inter-atomic distances and angles given the Cartesian coordinates of the atoms. Unfortunately, the repeating nature of a crystal cannot be expressed easily using such coordinates. For example, consider a cubic cell of dimension 3.52 Å. Pretend that this cell contains an atom that has the coordinates (1.5, 2.1, 2.4). That is, the atom is 1.5 Å away from the origin in the x direction (which coincides with the a cell axis), 2.1 Å in the y (which coincides with the b cell axis) and 2.4 Å in the z (which coincides with the c cell axis). There will be an equivalent atom in the next unit cell along the x-direction, which will have the coordinates (1.5 + 3.52, 2.1, 2.4) or (5.02, 2.1, 2.4). This was a rather simple calculation, as the cell has very high symmetry and so the cell axes, a , b and c , coincide with the Cartesian axes, X, Y and Z. However, consider lower symmetry cells such as triclinic or monoclinic in which the cell axes are not mutually orthogonal. In such cases, expressing the repeating nature of the crystal is much more difficult to accomplish.