Materials Data on NbOF3 by Materials Project
NbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.90–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like 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 single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like 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:
- 1289143
- Report Number(s):
- mp-753800
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NbOF3 by Materials Project
Materials Data on NbOF3 by Materials Project