Materials Data on CsMg6BO7 by Materials Project

Abstract

CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 2.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.44 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.44 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mg–O bond distances ranging from 1.91–2.49 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.