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Structure and vibrational properties of tetragonal scheelite NaBi(MoO 4 ) 2
Author(s) -
Hanuza J.,
Haznar A.,
Maczka M.,
Pietraszko A.,
Lemiec A.,
van der Maas J. H.,
Lutz E. T. G.
Publication year - 1997
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199712)28:12<953::aid-jrs190>3.0.co;2-n
Subject(s) - tetragonal crystal system , chemistry , raman spectroscopy , crystallography , crystal structure , polarization (electrochemistry) , scheelite , crystal (programming language) , physics , optics , programming language , organic chemistry , computer science , tungsten
The structure of the tetragonal NaBi(MoO 4 ) 2 crystal was determined. The space group is I 4= S 4 2 with cell dimensions a =5.267, c =11.565 Å and Z =2. The molybdenum atoms occupy two different sites of 4 symmetry. The Na + and Bi 3+ cations are situated on two positions with different occupancy factors and are short‐range ordered. The IR and Raman polarized spectra are discussed on the basis of the factor group analysis and phonon calculations. The modified Urey–Bradley force field and potential energy distribution were applied for three molecular models of local disorder. Polarization properties are explained and related to the crystal structure. © 1997 John Wiley & Sons, Ltd.