Materials Data on Er2Fe14B by Materials Project
Er2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.19 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.02–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Er, seven Fe, and one B atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Er and eight Fe atoms to form a mixture of distorted face and corner-sharing FeEr4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1207232
- Report Number(s):
- mp-3680
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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