Materials Data on SrGdNiO4 by Materials Project

Abstract

GdSrNiO4 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 2.39–2.73 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.71 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Gd3+, and one Ni3+ atom to form distorted OSrGd4Ni octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Gd3+, and one Ni3+ atom to form distorted OSr4GdNi octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.