Materials Data on SrCaV2O6 by Materials Project

Abstract

SrCaV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.09 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.