Materials Data on CaV2O6 by Materials Project

Abstract

Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent V5+ atoms.