Materials Data on Ca2VSbO6 by Materials Project
Ca2VSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are two shorter (1.98 Å) and four longer (2.12 Å) V–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one V5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one V5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent V5+ atoms.