Title $K_{2}CaV_{2}O_{7}$ : a pyrovanadate with a new layered type of structure in the $A_{2}BV_{2}O_{7}$ family $K_{2}CaV_{2}O_{7}$ : a pyrovanadate with a new layered type of structure in the $A_{2}BV_{2}O_{7}$ family Author Tyutyunnik, Alexander P. Slobodin, Boris V. Samigullina, Rina F. Verberck, Bart Tarakina, Nadezda V. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2013 London , 2013 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. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000312659200030&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000312659200030&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000312659200030&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle