Materials Data on CaSmCoO4 by Materials Project

Abstract

CaSmCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 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 Sm3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom to form distorted corner-sharing OCa2Sm2Co square pyramids.