Title
<tex>$K_{2}CaV_{2}O_{7}$</tex> : a pyrovanadate with a new layered type of structure in the <tex>$A_{2}BV_{2}O_{7}$</tex> family <tex>$K_{2}CaV_{2}O_{7}$</tex> : a pyrovanadate with a new layered type of structure in the <tex>$A_{2}BV_{2}O_{7}$</tex> family
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Chemistry
Source (journal)
Journal of the Chemical Society: Dalton transactions. - London
Volume/pages
42(2013) :4 , p. 1057-1064
ISSN
0300-9246
1477-9226
1472-7773
ISI
000312659200030
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The crystal structure of K2CaV2O7 prepared by a conventional solid-state reaction has been solved by a direct method and refined using Rietveld full profile fitting based on X-ray powder diffraction data. This compound crystallises in the triclinic space group (P (1) over bar, Z = 2) with unit cell constants a = 7.1577(1) angstrom, b = 10.5104(2) angstrom, c = 5.8187(1) angstrom, alpha = 106.3368(9)degrees, beta = 106.235(1)degrees, gamma = 71.1375(9)degrees. The structure can be described as infinite undulating CaV2O72- layers parallel to the ac plane, which consist of pairs of edge-sharing CaO6 octahedra connected to each other through V2O7 pyrogroups. The potassium atoms are positioned in two sites between the layers, with a distorted IX-fold coordination of oxygen atoms. The chemical composition obtained from the structural solution was confirmed by energy-dispersive X-ray analysis. The stability of compounds in the family of alkali metal calcium pyrovanadates is discussed based on an analysis of the correlation between anion and cation sizes and theoretical first-principles calculations.
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