Materials Data on CaY2BeO5 by Materials Project

Abstract

CaBeY2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.83 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Y3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Y3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms.