Materials Data on CaLaGa3O7 by Materials Project

Abstract

CaLaGa3O7 crystallizes in the orthorhombic Cmm2 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 2.44–2.99 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaLa2Ga tetrahedra and edges with two equivalent OCa2LaGa tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form distorted OCaLa2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two OLa2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaGa tetrahedra.