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Atomic order in the spinel structure – a group‐theoretical analysis
Author(s) -
Talanov V. M.,
Shirokov V. B.
Publication year - 2014
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273313027605
Subject(s) - ternary operation , spinel , octahedron , group (periodic table) , crystallography , tetrahedron , order (exchange) , binary number , position (finance) , materials science , symmetry (geometry) , condensed matter physics , chemistry , crystal structure , mathematics , physics , geometry , metallurgy , computer science , economics , arithmetic , organic chemistry , finance , programming language
Group‐theoretical methods of the Landau theory of phase transitions are used to investigate the structures of ordered spinels. The possibility of the existence is determined of 305 phases with different types of order in Wyckoff position 8 a (including seven binary and seven ternary cation substructures), 537 phases in Wyckoff position 16 d (including eight binary and 11 ternary cation substructures), 595 phases in Wyckoff position 32 e (including seven binary and four ternary anion substructures) and 549 phases with simultaneous ordering in Wyckoff positions 8 a and 16 d (including five substructures with binary order in tetrahedral and octahedral sublattices, two substructures with ternary order in both spinel sublattices, and nine substructures with different combined types of binary and ternary order). Theoretical results and experimental data are compared. Calculated structures of the spread types of ordered low‐symmetry spinel modifications are given.