Materials Data on Er(CrFe5)2 by Materials Project
ErFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Er–Cr bond lengths are 3.09 Å. There are a spread of Er–Fe bond distances ranging from 3.00–3.19 Å. Cr is bonded in a 9-coordinate geometry to one Er, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 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 Er, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 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:
- 1713702
- Report Number(s):
- mp-1225087
- Country of Publication:
- United States
- Language:
- English
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