In mineralogy and crystallography, crystal structure is a unique arrangement of atoms or molecules in a crystalline liquid or solid. A crystal structure is composed of a pattern, a set of atoms arranged in a particular way, and a lattice exhibiting longrange order and symmetry. Patterns 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 physical properties, such as cleavage, electronic band structure, and optical transparency.
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The crystal structure of a material or the arrangement of atoms within a given type of crystal structure can be described in terms of its unit cell. The unit cell is a tiny box containing one or more atoms, a spatial arrangement of atoms. The unit cells stacked in threedimensional 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 (x_{i} , y_{i} , z_{i}) measured from a lattice point.
Simple cubic (P) 
Bodycentered cubic (I) 
Facecentered cubic (F) 
Vectors and atomic planes in a crystal lattice can be described using a threevalue Miller index notation (ℓmn). The ℓ, m and n directional indices are separated by 90°, and are thus orthogonal. In fact, the ℓ component is mutually perpendicular to the m and n indices.
By definition, (ℓmn) denotes a plane that intercepts the three points a_{1}/ℓ, a_{2}/ℓ, and a_{3}/ℓ, or some multiple thereof. That is, the Miller indices are proportional to the inverses of the intercepts of the plane with the unit cell (in the basis of the lattice vectors). If one or more of the indices is zero, it simply means that the planes do not intersect that axis (i.e. the intercept is "at infinity").
Considering only (ℓmn) planes intersecting one or more lattice points (the lattice planes), the perpendicular distance d between adjacent lattice planes is related to the (shortest) reciprocal lattice vector orthogonal to the planes by the formula:
The crystallographic directions are fictitious lines linking nodes (atoms, ions or molecules) of a crystal. Similarly, the crystallographic planes are fictitious planes linking nodes. Some directions and planes have a higher density of nodes. These high density planes have an influence on the behavior of the crystal as follows:
For the special case of simple cubic crystals, the lattice vectors are orthogonal and of equal length (usually denoted a); similarly for the reciprocal lattice. So, in this common case, the Miller indices (ℓmn) and [ℓmn] both simply denote normals/directions in Cartesian coordinates. For cubic crystals with lattice constant a, the spacing d between adjacent (ℓmn) lattice planes is (from above):
Because of the symmetry of cubic crystals, it is possible to change the place and sign of the integers and have equivalent directions and planes:
For facecentered cubic (fcc) and bodycentered cubic (bcc) lattices, the primitive lattice vectors are not orthogonal. However, in these cases the Miller indices are conventionally defined relative to the lattice vectors of the cubic supercell and hence are again simply the Cartesian directions.
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° 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 socalled "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.^{[1]}
These lattice systems are a grouping of crystal structures according to the axial system used to describe their lattice. Each lattice system consists of a set of three axes in a particular geometrical arrangement. There are seven lattice systems. They are similar to but not quite the same as the seven crystal systems and the six crystal families.
The 7 lattice systems (From least to most symmetric) 
The 14 Bravais Lattices  Examples  
1. triclinic (none) 

2. monoclinic (1 diad) 
simple  basecentered  
3. orthorhombic (3 perpendicular diads) 
simple  basecentered  bodycentered  facecentered  
4. rhombohedral (1 triad) 

5. tetragonal (1 tetrad) 
simple  bodycentered  
6. hexagonal (1 hexad) 

7. cubic (4 triads) 
simple (SC)  bodycentered (bcc)  facecentered (fcc)  
The simplest and most symmetric, the cubic (or isometric) system, has the symmetry of a cube, that is, it exhibits four threefold rotational axes oriented at 109.5° (the tetrahedral angle) with respect to each other. These threefold axes lie along the body diagonals of the cube. The other six lattice systems, are hexagonal, tetragonal, rhombohedral (often confused with the trigonal crystal system), orthorhombic, monoclinic and triclinic.
By considering the arrangement of atoms relative to each other, their coordination numbers (or number of nearest neighbors), interatomic distances, types of bonding, etc., it is possible to form a general view of the structures and alternative ways of visualizing them.
The principles involved can be understood by considering the most efficient way of packing together equalsized spheres and stacking closepacked atomic planes in three dimensions. For example, if plane A lies beneath plane B, there are two possible ways of placing an additional atom on top of layer B. If an additional layer was placed directly over plane A, this would give rise to the following series :
This type of crystal structure is known as hexagonal close packing (hcp).
If however, all three planes are staggered relative to each other and it is not until the fourth layer is positioned directly over plane A that the sequence is repeated, then the following sequence arises:
This type of crystal structure is known as cubic close packing (ccp)
The unit cell of the ccp arrangement is the facecentered cubic (fcc) unit cell. This is not immediately obvious as the closely packed layers are parallel to the {111} planes of the fcc unit cell. There are four different orientations of the closepacked layers.
The packing efficiency could be worked out by calculating the total volume of the spheres and dividing that by the volume of the cell as follows:
The 74% packing efficiency is the maximum density possible in unit cells constructed of spheres of only one size. Most crystalline forms of metallic elements are hcp, ccp or bcc (bodycentered cubic). The coordination number of hcp and fcc is 12 and its atomic packing factor (APF) is the number mentioned above, 0.74.
When the crystal systems are combined with the various possible lattice centerings, we arrive at the Bravais lattices. They describe the geometric arrangement of the lattice points, and thereby the translational symmetry of the crystal. In three dimensions, there are 14 unique Bravais lattices which are distinct from one another in the translational symmetry they contain. All crystalline materials recognized until now (not including quasicrystals) fit in one of these arrangements. The fourteen threedimensional lattices, classified by crystal system, are shown to the right. The Bravais lattices are sometimes referred to as space lattices.
The crystal structure consists of the same group of atoms, the basis, positioned around each and every lattice point. This group of atoms therefore repeats indefinitely in three dimensions according to the arrangement of one of the 14 Bravais lattices. The characteristic rotation and mirror symmetries of the group of atoms, or unit cell, is described by its crystallographic point group.
The crystallographic point group or crystal class is the mathematical group comprising the symmetry operations that leave at least one point unmoved and that leave the appearance of the crystal structure unchanged. These symmetry operations include
Rotation axes (proper and improper), reflection planes, and centers of symmetry are collectively called symmetry elements. There are 32 possible crystal classes. Each one can be classified into one of the seven crystal systems.
The space group of the crystal structure is composed of the translational symmetry operations in addition to the operations of the point group. These include:
There are 230 distinct space groups.
Grain boundaries are interfaces where crystals of different orientations meet. A grain boundary is a singlephase interface, with crystals on each side of the boundary being identical except in orientation. The term "crystallite boundary" is sometimes, though rarely, used. Grain boundary areas contain those atoms that have been perturbed from their original lattice sites, dislocations, and impurities that have migrated to the lower energy grain boundary.
Treating a grain boundary geometrically as an interface of a single crystal cut into two parts, one of which is rotated, we see that there are five variables required to define a grain boundary. The first two numbers come from the unit vector that specifies a rotation axis. The third number designates the angle of rotation of the grain. The final two numbers specify the plane of the grain boundary (or a unit vector that is normal to this plane).
Grain boundaries disrupt the motion of dislocations through a material, so reducing crystallite size is a common way to improve strength, as described by the HallPetch relationship. Since grain boundaries are defects in the crystal structure they tend to decrease the electrical and thermal conductivity of the material. The high interfacial energy and relatively weak bonding in most grain boundaries often makes them preferred sites for the onset of corrosion and for the precipitation of new phases from the solid. They are also important to many of the mechanisms of creep.
Grain boundaries are generally only a few nanometers wide. In common materials, crystallites are large enough that grain boundaries account for a small fraction of the material. However, very small grain sizes are achievable. In nanocrystalline solids, grain boundaries become a significant volume fraction of the material, with profound effects on such properties as diffusion and plasticity. In the limit of small crystallites, as the volume fraction of grain boundaries approaches 100%, the material ceases to have any crystalline character, and thus becomes an amorphous solid.
Real crystals feature defects or irregularities in the ideal arrangements described above and it is these defects that critically determine many of the electrical and mechanical properties of real materials. When one atom substitutes for one of the principal atomic components within the crystal structure, alteration in the electrical and thermal properties of the material may ensue.^{[2]} Impurities may also manifest as spin impurities in certain materials. Research on magnetic impurities demonstrates that substantial alteration of certain properties such as specific heat may be affected by small concentrations of an impurity, as for example impurities in semiconducting ferromagnetic alloys may lead to different properties as first predicted in the late 1960s.^{[3]}^{[4]} Dislocations in the crystal lattice allow shear at lower stress than that needed for a perfect crystal structure.^{[5]}
The difficulty of predicting stable crystal structures based on the knowledge of only the chemical composition has long been a stumbling block on the way to fully computational materials design. Now, with more powerful algorithms and highperformance computing, structures of medium complexity can be predicted using such approaches as evolutionary algorithms, random sampling, or metadynamics.
The crystal structures of simple ionic solids (e.g. NaCl or table salt) have long been rationalized in terms of Pauling's rules, first set out in 1929 by Linus Pauling, referred to by many since as the "father of the chemical bond". ^{[6]} Pauling also considered the nature of the interatomic forces in metals, and concluded that about half of the five dorbitals in the transition metals are involved in bonding, with the remaining nonbonding dorbitals being responsible for the magnetic properties. He therefore was able to correlate the number of dorbitals in bond formation with the bond length as well as many of the physical properties of the substance. He subsequently introduced the metallic orbital, an extra orbital necessary to permit uninhibited resonance of valence bonds among various electronic structures.^{[7]}
In the resonating valence bond theory, the factors that determine the choice of one from among alternative crystal structures of a metal or intermetallic compound revolve around the energy of resonance of bonds among interatomic positions. It is clear that some modes of resonance would make larger contributions (be more mechanically stable than others), and that in particular a simple ratio of number of bonds to number of positions would be exceptional. The resulting principle is that a special stability is associated with the simplest ratios or "bond numbers": 1/2, 1/3, 2/3, 1/4, 3/4, etc. The choice of structure and the value of the axial ratio (which determines the relative bond lengths) are thus a result of the effort of an atom to use its valency in the formation of stable bonds with simple fractional bond numbers.^{[8]}^{[9]}
After postulating a direct correlation between electron concentration and crystal structure in betaphase alloys, HumeRothery analyzed the trends in melting points, compressibilities and bond lengths as a function of group number in the periodic table in order to establish a system of valencies of the transition elements in the metallic state. This treatment thus emphasized the increasing bond strength as a function of group number.^{[10]} The operation of directional forces were emphasized in one article on the relation between bond hybrids and the metallic structures. The resulting correlation between electronic and crystalline structures is summarized by a single parameter, the weight of the delectrons per hybridized metallic orbital. The “dweight” calculates out to 0.5, 0.7 and 0.9 for the fcc, hcp and bcc structures respectively. The relationship between delectrons and crystal structure thus becomes apparent.^{[11]}
Polymorphism refers to the ability of a solid to exist in more than one crystalline form or structure. According to Gibbs' rules of phase equilibria, these unique crystalline phases will be dependent on such intensive variables as pressure, temperature and volume. Polymorphism can potentially be found in many crystalline materials including polymers, minerals, and metals, and is related to allotropy, which refers to elemental solids. The complete morphology of a material is described by polymorphism and other variables such as crystal habit, amorphous fraction or crystallographic defects. Polymorphs have different stabilities and may spontaneously convert from a metastable form (or thermodynamically unstable form) to the stable form at a particular temperature. They also exhibit different melting points, solubilities, and Xray diffraction patterns.
One good example of this is the quartz form of silicon dioxide, or SiO_{2}. In the vast majority of silicates, the Si atom shows tetrahedral coordination by 4 oxygens. All but one of the crystalline forms involve tetrahedral SiO_{4} units linked together by shared vertices in different arrangements. In different minerals the tetrahedra show different degrees of networking and polymerization. For example, they occur singly, joined together in pairs, in larger finite clusters including rings, in chains, double chains, sheets, and threedimensional frameworks. The minerals are classified into groups based on these structures. In each of its 7 thermodynamically stable crystalline forms or polymorphs of crystalline quartz, only 2 out of 4 of each the edges of the SiO_{4} tetrahedra are shared with others, yielding the net chemical formula for silica: SiO_{2}.
Another example is elemental tin (Sn), which is malleable near ambient temperatures but is brittle when cooled. This change in mechanical properties due to existence of its two major allotropes, α and βtin. The two allotropes that are encountered at normal pressure and temperature, αtin and βtin, are more commonly known as gray tin and white tin respectively. Two more allotropes, γ and σ, exist at temperatures above 161 °C and pressures above several GPa.^{[12]} White tin is metallic, and is the stable crystalline form at or above room temperature. Below 13.2 °C, tin exists in the gray form, which has a diamond cubic crystal structure, similar to diamond, silicon or germanium. Gray tin has no metallic properties at all, is a dullgray powdery material, and has few uses, other than a few specialized semiconductor applications.^{[13]} Although the αβ transformation temperature of tin is nominally 13.2 °C, impurities (e.g. Al, Zn, etc.) lower the transition temperature well below 0 °C, and upon addition of Sb or Bi the transformation may not occur at all. ^{[14]}
Twenty of the 32 crystal classes are socalled piezoelectric, and crystals belonging to one of these classes (point groups) display piezoelectricity. All 21 piezoelectric classes lack a center of symmetry. Any material develops a dielectric polarization when an electric field is applied, but a substance which has such a natural charge separation even in the absence of a field is called a polar material. Whether or not a material is polar is determined solely by its crystal structure. Only 10 of the 32 point groups are polar. All polar crystals are pyroelectric, so the 10 polar crystal classes are sometimes referred to as the pyroelectric classes.
There are a few crystal structures, notably the perovskite structure, which exhibit ferroelectric behavior. This is analogous to ferromagnetism, in that, in the absence of an electric field during production, the ferroelectric crystal does not exhibit a polarization. Upon the application of an electric field of sufficient magnitude, the crystal becomes permanently polarized. This polarization can be reversed by a sufficiently large countercharge, in the same way that a ferromagnet can be reversed. However, it is important to note that, although they are called ferroelectrics, the effect is due to the crystal structure (not the presence of a ferrous metal).
crystals.]]
The crystal structure of a chemical is the shape of the crystal. There are several shapes of crystals. Sodium chloride is a cube. Copper sulfate is triclinic. Most things, even metals, have crystal structures. Some crystals fit more atoms in them than others. These crystals weigh more.
