Materials Data on Cr3B4 by Materials Project

Abstract

Cr3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.27 Å. In the second Cr2+ site, Cr2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.25 Å) and four longer (2.34 Å) Cr–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Cr2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Cr2+ and three B+1.50- atoms. The B–B bond length is 1.73 Å.