Materials Data on Ca2VMoO6 by Materials Project
Ca2VMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.92 Å) and four longer (1.93 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one V2+, and one Mo6+ atom to form distorted corner-sharing OCa2VMo tetrahedra.