Materials Data on Nd5(FeB)18 by Materials Project
Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.39 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.39 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.21 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the second B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. In the fourth B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the fifth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the eighth B3- site, B3- is bonded in a 8-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the ninth B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Nd3+, five Fe+2.17+, and one B3- atom.
- 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:
- 1281012
- Report Number(s):
- mp-650968
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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