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Synthesis, Crystal Structure, and Properties of the Sodium Molybdate Fluoride Na 3 MoO 4 F
Author(s) -
Zhang Xiangyu,
Li Danni,
Yang Zhihua,
Wu Hongping,
Pan Shilie
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201500025
Subject(s) - orthorhombic crystal system , crystal structure , crystallography , molybdate , valence (chemistry) , sodium molybdate , lattice constant , chemistry , bond length , materials science , diffraction , inorganic chemistry , physics , organic chemistry , optics
The compound Na 3 MoO 4 F was synthesized by high temperature solution methods. Single‐crystal X‐ray diffraction analysis reveals that Na 3 MoO 4 F crystallizes in the orthorhombic space group Pnma (No. 62) with lattice constants a = 5.588(2) Å, b = 7.515(3) Å, c = 12.876(5) Å, and Z = 4. The crystal structure consists of isolated MoO 4 groups and [FNa 3 ] ∞ chains, which are connected by Na–O bonds to form a three‐dimensional framework. A detailed structure comparison between Na 3 MoO 4 F and NaMoO 3 F was carried out. IR spectroscopy and bond valence sum analysis of Na 3 MoO 4 F indicate that the structure is reasonable. In addition, the electronic structure was investigated by the first‐principles method.