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Structure of the quaternary alloy Zn 0.6 Mn 0.4 In 2 S 4 from synchrotron powder diffraction and electron transmission microscopy
Author(s) -
Mora Asiloé J.,
ÁvilaGodoy Rosario,
AcostaNajarro Dwight R.,
Delgado Gerzon E.,
Fitch Andrew N.,
Mora Andrés E.,
Steeds John W.,
LópezRivera Santos A.
Publication year - 2006
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805032656
Subject(s) - crystallography , electron diffraction , transmission electron microscopy , materials science , space group , x ray crystallography , powder diffraction , octahedron , synchrotron , rietveld refinement , selected area diffraction , crystal structure , diffraction , electron backscatter diffraction , chemistry , physics , optics , microstructure , nanotechnology
The aim of the present work was to determine the structure of the quaternary alloy Zn 0.6 Mn 0.4 In 2 S 4 and to locate the Mn 2+ . This was accomplished by means of powder synchrotron X‐ray diffraction, high‐resolution microscopy and convergent‐beam electron diffraction (CBED). The powder X‐ray diffraction pattern was indexed in a rhombohedral cell, with cell constants a = 3.875 (2), c = 37.208 (4) Å, and possible space groups R m or R 3 m . Rietveld refinements using different cationic arrangements in these space groups were performed. A model in space group R 3 m , in which the tetrahedral and octahedral sites were occupied by different proportions of Zn, Mn and In atoms, gave the best result. The Rietveld refinement of this model led to figures of merit R wp = 9.8%, R p = 9.1% and χ 2 = 11.1. Selected‐area electron diffraction patterns and high‐resolution transmission electron micrographs along [001] reveal the rhombohedral configuration. CBED patterns perpendicular to [001], showing the distinctive 3 m symmetry, confirmed space group R 3 m and the breaking of the centrosymmetry of the parent compound, ZnIn 2 S 4 .