Materials Data on V4Cr2O13 by Materials Project

Abstract

V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of V–O bond distances ranging from 1.68–1.80 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 six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms.