Materials Data on CaPrCoO4 by Materials Project

Abstract

CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 one Ca2+, four equivalent Pr3+, and one Co3+ atom to form distorted OCaPr4Co octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Pr3+, and one Co3+ atom to form distorted OCa4PrCo octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°.