Materials Data on CaMgVO5 by Materials Project

Abstract

CaMgVO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two equivalent Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Mg atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom.