Materials Data on NbOF3 by Materials Project
NbOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. The Nb–O bond length is 1.72 Å. There are a spread of Nb–F bond distances ranging from 1.89–2.39 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ 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:
- 1292579
- Report Number(s):
- mp-762371
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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