Materials Data on CaCoAsO5 by Materials Project

Abstract

CaCoAsO5 is Esseneite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.16 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Co3+ atoms.