Materials Data on NbO2F by Materials Project
NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are one shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. In the third Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.84–2.01 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Nb–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth F1- site, F1- is bonded in a linear 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:
- 1290574
- Report Number(s):
- mp-756632
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NbO2F by Materials Project
Materials Data on NbO2F by Materials Project