Materials Data on Cr9FeB6 by Materials Project

Abstract

Cr9FeB6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to one Fe and five B atoms. The Cr–Fe bond length is 2.50 Å. There are a spread of Cr–B bond distances ranging from 2.16–2.26 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to six B atoms. There are four shorter (2.17 Å) and two longer (2.50 Å) Cr–B bond lengths. Fe is bonded in a distorted square co-planar geometry to eight equivalent Cr and six B atoms. There are four shorter (2.12 Å) and two longer (2.52 Å) Fe–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–B bond length is 1.82 Å. In the second B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. There are a spread of B–Cr bond distances ranging from 2.16–2.19 Å. The B–B bond length is 1.82 Å. In the third B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. In the fourth B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–Cr bond length is 2.17 Å. The B–Fe bond length is 2.12 Å. The B–B bond length is 1.82 Å. In the fifth B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. There are four shorter (2.23 Å) and four longer (2.26 Å) B–Cr bond lengths.