DOI: 10.17188/1305357
title: Materials Data on Cr3Sb5O16 by Materials Project

description: Cr3Sb5O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 two equivalent SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra and edges with five SbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Sb+4.60+ sites. In the first Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 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 49–52°. There are a spread of Sb–O bond distances ranging from 2.07–2.55 Å. In the second Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 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 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. In the third Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the fourth Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two Sb+4.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two Sb+4.60+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.60+ atoms.