Materials Data on CaV4O9 by Materials Project

Abstract

CaV4O9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent V4+ atoms.