Materials Data on NbVCr by Materials Project

Abstract

NbVCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and two longer (2.94 Å) Nb–V bond lengths. There are two shorter (2.91 Å) and four longer (2.95 Å) Nb–Cr bond lengths. V is bonded to six equivalent Nb, two equivalent V, and four equivalent Cr atoms to form VNb6V2Cr4 cuboctahedra that share corners with eight equivalent CrNb6V4Cr2 cuboctahedra, corners with ten equivalent VNb6V2Cr4 cuboctahedra, edges with six equivalent VNb6V2Cr4 cuboctahedra, faces with six equivalent VNb6V2Cr4 cuboctahedra, and faces with twelve equivalent CrNb6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.52 Å. All V–Cr bond lengths are 2.50 Å. Cr is bonded to six equivalent Nb, four equivalent V, and two equivalent Cr atoms to form CrNb6V4Cr2 cuboctahedra that share corners with eight equivalent VNb6V2Cr4 cuboctahedra, corners with ten equivalent CrNb6V4Cr2 cuboctahedra, edges with six equivalent CrNb6V4Cr2 cuboctahedra, faces with six equivalent CrNb6V4Cr2 cuboctahedra, and faces with twelve equivalent VNb6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å.