Materials Data on SrGdCoO4 by Materials Project

Abstract

GdSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm 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 2.39–2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.74 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Gd3+, and one Co3+ atom to form distorted OSr2Gd3Co octahedra that share corners with seventeen OSr2Gd2Co2 octahedra, edges with eight OSr2Gd3Co octahedra, and faces with four equivalent OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Gd3+, and one Co3+ atom to form distorted OSr3Gd2Co octahedra that share corners with seventeen OSr2Gd2Co2 octahedra, edges with eight OSr2Gd3Co octahedra, and faces with four equivalent OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°.