Materials Data on CaLaGaO4 by Materials Project

Abstract

LaCaGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ga–O bond distances ranging from 1.93–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Ga3+ atoms to form distorted OCa2La2Ga2 octahedra that share corners with fourteen OCaLa4Ga octahedra, edges with two equivalent OCa2La2Ga2 octahedra, and faces with eight OCaLa4Ga octahedra. The corner-sharing octahedra tilt angles range from 8–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Ga3+ atom to form distorted OCaLa4Ga octahedra that share corners with seventeen OCaLa4Ga octahedra, edges with eight OCaLa4Ga octahedra, and faces with four equivalent OCa2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted OCa4LaGa octahedra that share corners with seventeen OCaLa4Ga octahedra, edges with eight OCaLa4Ga octahedra, and faces with four equivalent OCa2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.