Materials Data on CaGa4O7 by Materials Project

Abstract

CaGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with ten GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with five GaO4 tetrahedra and corners with three equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO4 tetrahedra and corners with two equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.