Materials Data on CaGdCoO4 by Materials Project

Abstract

CaGdCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.70 Å. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Gd3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and one Co3+ atom to form distorted corner-sharing OCa2Gd2Co square pyramids.