Materials Data on CrFe3B2 by Materials Project

CrFe3B2 is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cr is bonded in a 7-coordinate geometry to eleven Fe and four equivalent B atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.73 Å. All Cr–B bond lengths are 2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Cr and four equivalent B atoms. All Fe–B bond lengths are 2.18 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Fe–B bond lengths are 2.16 Å. B is bonded in a 10-coordinate geometry to two equivalent Cr, six Fe, and two equivalent B atoms. Both B–B bond lengths are 2.09 Å.