Materials Data on Cr3SbO8 by Materials Project

Abstract

Cr3SbO8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.02 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.67+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom.