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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1677874
- Report Number(s):
- mp-1226310
- Country of Publication:
- United States
- Language:
- English
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