Materials Data on Ca2CoSbO6 by Materials Project

Abstract

Ca2CoSbO6 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 2.34–2.70 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 2.34–2.70 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.97–2.11 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra.