Materials Data on Tb(CrFe5)2 by Materials Project
TbFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Tb–Cr bond lengths are 3.11 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.20 Å. Cr is bonded in a 9-coordinate geometry to one Tb, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.23 Å. There are a spread of Cr–Fe bond distances ranging from 2.55–2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Cr, and eight Fe atoms. There are four shorter (2.41 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Tb, two equivalent Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeTb2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.35 Å.
- 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:
- 1674798
- Report Number(s):
- mp-1217844
- Country of Publication:
- United States
- Language:
- English
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