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Structure determination of LiMoP 2 O 7 from multiphase powder X‐ray diffraction data
Author(s) -
Wang S. L.,
Wang P. C.,
Nieh Y. P.
Publication year - 1990
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/s0021889890008123
Subject(s) - octahedron , rietveld refinement , crystallography , crystal structure , powder diffraction , decomposition , impurity , x ray crystallography , materials science , diffraction , chemistry , analytical chemistry (journal) , physics , optics , organic chemistry , chromatography
The crystal structure of LiMoP 2 O 7 was determined from conventional powder X‐ray diffraction at room temperature in the presence of MoP 2 O 7 , MoO 2 and Mo as impurities. Pattern decomposition was employed to eliminate complex contaminants prior to the Rietveld structure refinement. LiMoP 2 O 7 crystallizes in the space group P 2 1 with Z = 2, a = 4.8987 (3), b = 8.3912 (4), c = 7.0306 (4) Å, β = 109.327 (4)°, V = 272.71 Å 3 . Final agreement indicators were R p = 0.0589, R wp = 0.0772, R F = 0.054 and R I = 0.080. The framework of the structure consists of corner‐sharing MoO 6 octahedra and P 2 O 7 groups, which form tunnels where the Li cations are located. The results give an example of analyzing a structure from a tetraphasic mixture using pattern decomposition in conjunction with the Rietveld refinement method.