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Unit cell definition using parallelepiped with lengths a, b, c and angles between the sides given by α, β, γ [1]. A lattice constant or lattice parameter is one of the physical dimensions and angles that determine the geometry of the unit cells in a crystal lattice, and is proportional to the distance between atoms in the crystal.
The calculated lattice energy gives a good estimation for the Born–Landé equation; the real value differs in most cases by less than 5%. Furthermore, one is able to determine the ionic radii (or more properly, the thermochemical radius) using the Kapustinskii equation when the lattice energy is known.
The Born–Landé equation is a means of calculating the lattice energy of a crystalline ionic compound.In 1918 [1] Max Born and Alfred Landé proposed that the lattice energy could be derived from the electrostatic potential of the ionic lattice and a repulsive potential energy term.
Some chemistry textbooks [3] as well as the widely used CRC Handbook of Chemistry and Physics [4] define lattice energy with the opposite sign, i.e. as the energy required to convert the crystal into infinitely separated gaseous ions in vacuum, an endothermic process. Following this convention, the lattice energy of NaCl would be +786 kJ/mol.
The Born–Mayer equation is an equation that is used to calculate the lattice energy of a crystalline ionic compound.It is a refinement of the Born–Landé equation by using an improved repulsion term.
The proper calculation of electrostatic lattice constants has to consider the crystallographic point groups of ionic lattice sites; for instance, dipole moments may only arise on polar lattice sites, i. e. exhibiting a C 1, C 1h, C n or C nv site symmetry (n = 2, 3, 4 or 6). [11]
In either case, one needs to choose the three lattice vectors a 1, a 2, and a 3 that define the unit cell (note that the conventional unit cell may be larger than the primitive cell of the Bravais lattice, as the examples below illustrate). Given these, the three primitive reciprocal lattice vectors are also determined (denoted b 1, b 2, and b 3).
The grand potential is then constructed as Ω=A-μΦ, where μ is a Lagrange multiplier which equals to the chemical potential, and Φ is a constraint given by the lattice. It is then possible to minimize the grand potential with respect to the local density, which results in a mean-field expression for local chemical potential.