Materials Data on V9Cr3B8 by Materials Project

Abstract

V9Cr3B8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.27 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) V–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. The B–B bond length is 1.80 Å.