Materials Data on CaMoO3 by Materials Project

Abstract

CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 2.05–2.11 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 2.03–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mo4+ atoms to form distorted corner-sharing OCa2Mo2 tetrahedra.