Materials Data on Cr3B4Mo3 by Materials Project

Abstract

Mo3Cr3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.44 Å. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.32 Å) and two longer (2.37 Å) Mo–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.27 Å) and two longer (2.33 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.35 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Mo2+, six Cr2+, and one B3- atom. The B–B bond length is 1.82 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four equivalent Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four Cr2+, and one B3- atom. The B–B bond length is 1.92 Å.