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A new method of calculating interatomic spacing: the equal-ratio method

Research paper by Fan Q.

Indexed on: 19 Mar '19Published on: 05 Mar '19Published in: Journal of Applied Crystallography



Abstract

Based on a simple principle of analytical geometry, a new equal-ratio method has been developed to calculate the interatomic spacing of crystal structures. If an atom (x2, y2, z2) or its equi-position atom (e + x2, f + y2, g + z2) (e, f and g are integers) is located at the 1/r ≤ 1 of one interatomic spacing period d′[uvw] on the [uvw] atomic row passing through the atom (x1, y1, z1), the distance between the two atoms can be calculated by the formula d[uvw](1/r) = d′[uvw]/r, where d′[uvw] = (u2a2 + v2b2 + w2c2 + 2uvabcosγ + 2vwbccosα + 2uwaccosβ)1/2 is the interlattice point spacing of the corresponding primary lattice of the crystal structure, 1/r is the interatomic spacing coefficient, and r is equal to the reciprocal of the common factor of (x2 − x1), (y2 − y1) and (z2 − z1). The reliability and advantages (no auxiliary view is required, suitable for arbitrary directions and for all crystal structures) of the equal-ratio method have been examined by calculations for the β-cristobalite SiO2 structure and Cu3Au I superstructure as well as face-centred cubic, body-centred cubic and hexagonal close-packed structures.