Materials Data on Nb3Fe by Materials Project
Nb3Fe is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to eight equivalent Nb and four equivalent Fe atoms. All Nb–Nb bond lengths are 2.99 Å. All Nb–Fe bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Fe atoms to form NbNb8Fe4 cuboctahedra that share corners with twelve equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with ten equivalent NbNb8Fe4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Fe bond lengths are 2.99 Å. Fe is bonded to twelve Nb atoms to form FeNb12 cuboctahedra that share corners with four equivalent FeNb12 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, edges with sixteen equivalent NbNb8Fe4 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with eight equivalent NbNb8Fe4 cuboctahedra.
- 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:
- 1317568
- Report Number(s):
- mp-999438
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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