Materials Data on Ca(GaO2)2 by Materials Project

Abstract

CaGa2O4 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 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.