Materials Data on MgCoAsO5 by Materials Project

Abstract

MgCoAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. There are four 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 1.83–2.08 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 1.83–2.09 Å. In the third 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 1.83–2.08 Å. In the fourth 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 1.83–2.09 Å. There are four 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 38–65°. There are a spread of As–O bond distances ranging from 1.71–1.74 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 38–64°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the third 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 37–65°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the fourth 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 38–64°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Co3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Co3+ atoms.