Materials Data on Sm2VFe16 by Materials Project
Sm2VFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one V and eighteen Fe atoms. The Sm–V bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.30–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3VFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one V, and nine Fe atoms. There are two shorter (2.51 Å) and one longer (2.76 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one V, and twelve 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:
- 1651475
- Report Number(s):
- mp-1219218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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