Materials Data on CrFeB2 by Materials Project

Abstract

FeBCrB crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.21 Å. Fe3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Fe–B bond distances ranging from 2.15–2.23 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Cr3+, four equivalent Fe3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Cr3+, three equivalent Fe3+, and two equivalent B3- atoms.