Materials Data on CaLa3(CoO4)2 by Materials Project

Abstract

CaLa3(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Pm 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 2.35–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.80 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.78 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.94–2.30 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.87–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. In the second O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. In the third O2- site, O2- is bonded to one Ca2+, four La3+, and one Co+2.50+ atom to form distorted OCaLa4Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCa2La3Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three La3+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, three La3+, and one Co+2.50+ atom to form distorted OCa2La3Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCaLa4Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°.