Materials Data on Cd2BO4 by Materials Project

Abstract

Cd2BO4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight equivalent CdO6 octahedra, corners with two equivalent OCd3O tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Cd–O bond distances ranging from 2.33–2.45 Å. In the second Cd site, Cd is bonded to six equivalent O atoms to form distorted edge-sharing CdO6 octahedra. All Cd–O bond lengths are 2.34 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the second O site, O is bonded to three equivalent Cd and one O atom to form OCd3O tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 75°. The O–O bond length is 1.52 Å.