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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrFeB2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9FeB6 by Materials Project

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.

36 MATERIALS SCIENCE↗