Materials Data on SrNdGaO4 by Materials Project

Abstract

SrNdGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Ga3+ atoms to form distorted OSr2Nd2Ga2 octahedra that share corners with fourteen OSrNd4Ga octahedra, edges with two equivalent OSr2Nd2Ga2 octahedra, and faces with eight OSrNd4Ga octahedra. The corner-sharing octahedra tilt angles range from 10–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Ga3+ atom to form distorted OSrNd4Ga octahedra that share corners with seventeen OSrNd4Ga octahedra, edges with eight OSrNd4Ga octahedra, and faces with four equivalent OSr2Nd2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Ga3+ atom to form distorted OSr4NdGa octahedra that share corners with seventeen OSrNd4Ga octahedra, edges with eight OSrNd4Ga octahedra, and faces with four equivalent OSr2Nd2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.