Materials Data on MgCrAsO5 by Materials Project

Abstract

MgCrAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 1.93–2.35 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 1.93–2.34 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.09 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cr3+ atoms.