Materials Data on CaGd2O4 by Materials Project

Abstract

CaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OCa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids.