Materials Data on CaGd2BeO5 by Materials Project

Abstract

CaBeGd2O5 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 2.47–2.78 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 Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Gd3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Gd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms.