DOI: 10.17188/1303038
title: Materials Data on Cr3Fe2Sb3O16 by Materials Project

description: Cr3Fe2Sb3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr5+ and one Sb+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Sb+3.67+ atoms.