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Assessing free lattice and structure parameters from the atomic level
Author(s) -
Paufler Peter
Publication year - 2015
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201500273
Subject(s) - crystal structure , lattice (music) , hexagonal crystal system , interatomic potential , hexagonal lattice , materials science , crystallography , statistical physics , chemistry , condensed matter physics , computational chemistry , physics , molecular dynamics , antiferromagnetism , acoustics
Data mining of lattice and structure parameters with the aid of the Inorganic Crystal Structure Database revealed a correlation between the abundance of parameter values observed and geometric features of interatomic distances. Working out this finding enabled distinguished lattice and structure parameters to be attributed to special bonds. The method is illustrated dealing with two examples of a hexagonal and a cubic structure type.