Ag1/8Pr5/8MoO4: An incommensurately modulated scheelite-type structureстатья

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[1] Ag1/8pr5/8moo4: An incommensurately modulated scheelite-type structure / V. A. Morozov, A. V. Mironov, B. I. Lazoryak et al. // Journal of Solid State Chemistry. — 2006. — Vol. 179, no. 4. — P. 1183–1191. The crystal structure of a complex molybdenum oxide Ag1/8Pr5/8MoO4 is reported. The Ag1/8Pr5/8MoO4 sub-structure can be described on the base of the scheelite (CaWO4) structure. Transmission electron microscopy reveals that the real structure is better described in a (3+1)D formalism. According to electron diffraction study the new scheelite-type complex oxide Ag1/8P5/8MoO4 crystallizes in the B2/b(alpha beta 0)00 (3+1)D super-space group with unit cell parameters a approximate to 7.50 angstrom, b approximate to 5.30 angstrom, c approximate to 11.74 angstrom and y approximate to 135 degrees (Z = 4) and modulation vector q = 0.56a* + 0.59b*. The structure of Ag1/8Pr5/8MoO4 is refined from X-ray powder data in the scheelite setting I2/b(alpha beta 0) with a = b = 5.3013(4) angstrom, c = 11.7407(11) angstrom, q = 1.14690(14)a* + 0.58921(12)b* with fixed gamma = 90 degrees angle (R-p = 0.033, R = 0.033, Rm = 0.029 R-1 = 0.047, S = 1.36). Displacement modulations apply for all atoms. The occupancy modulation shows that one-fourth of the Ag/Pr atoms are absent. The structure call be considered as a crystallographic shear structure with incommensurate ordering of vacancies and displacement modulations for all atoms. The arrangement of Ag/Pr atonis and vacancies is at the origin of the incommensurate modulation ill the cation-deficient Ag1/8Pr5/8MoO4 phase. (c) 2006 Elsevier Inc. All rights reserved. [ DOI ]

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