Computer-assisted structure simulation, synthesis, and phase formation of molybdophosphates A1−xZr2(PO43−x(MoO4)x (A is an alkali metal)

Structure simulation is performed for molybdophates of variable composition A1−xZr2(PO4)3−x(MoO4)x, where A is Na (0≤x≤0.6), K (0≤x≤0.6), K (0≤x≤0.3), Rb (0≤x≤0.2), or Cs (0≤x≤0.1), using the minimization of the interatomic interaction energy; these molybdophosphates crystallize in the NaZr2(PO4)3 (...

Full description

Saved in:
Bibliographic Details
Published in:Russian journal of inorganic chemistry 2006-01, Vol.51 (5), p.706-711
Main Authors: Sukhanov, M V, Pet’kov V I, Kurazhkovskaya, V S, Eremin, N N, Urusov, V S
Format: Article
Language:English
Subjects:
Crystallization
Infrared spectroscopy
Inorganic chemistry
Simulation
Structural stability
Synthesis
X ray powder diffraction
Zirconium
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Structure simulation is performed for molybdophates of variable composition A1−xZr2(PO4)3−x(MoO4)x, where A is Na (0≤x≤0.6), K (0≤x≤0.6), K (0≤x≤0.3), Rb (0≤x≤0.2), or Cs (0≤x≤0.1), using the minimization of the interatomic interaction energy; these molybdophosphates crystallize in the NaZr2(PO4)3 (NZP) structure type. The results of the computer-assisted structure simulation are verified by the synthesis of the molybdophosphates and their characterization by X-ray powder diffraction and IR spectroscopy. The crystallization field of the NZP molybdophosphate shrinks as the alkali cation size increases. The key factors that govern the stability of the NZP structure in alkali zirconium molybdophosphates are determined.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023606050032