Materials Data on Na3V3Cr2O12 by Materials Project

Abstract

Na3V3Cr2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.60 Å) Na–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All V–O bond lengths are 1.75 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Cr–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one Cr3+ atom.