Materials Data on NdYFe14B by Materials Project
NdYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Y, sixteen Fe, and two equivalent B atoms. Both Nd–Y bond lengths are 3.75 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.23 Å. Both Nd–B bond lengths are 3.30 Å. Y is bonded in a 1-coordinate geometry to two equivalent Nd, one Y, sixteen Fe, and one B atom. The Y–Y bond length is 3.59 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.37 Å. The Y–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–B bond length is 2.09 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Y, and nine Fe atoms to form distorted FeNdY2Fe9 cuboctahedra that share corners with fourteen FeNdY2Fe9 cuboctahedra, edges with three FeNdYFe10 cuboctahedra, and faces with twelve FeNdY2Fe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.41 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Nd, one Y, and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNdYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeNd2Y2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Y, 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:
- 1711265
- Report Number(s):
- mp-1220544
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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