Materials Data on Ca2YBeO5 by Materials Project

Abstract

Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.