U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbO2F by Materials Project
Abstract
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 inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-756632
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NbO2F; F-Nb-O
- OSTI Identifier:
- 1290574
- DOI:
- https://doi.org/10.17188/1290574
Citation Formats
The Materials Project. Materials Data on NbO2F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290574.
The Materials Project. Materials Data on NbO2F by Materials Project. United States. doi:https://doi.org/10.17188/1290574
The Materials Project. 2020.
"Materials Data on NbO2F by Materials Project". United States. doi:https://doi.org/10.17188/1290574. https://www.osti.gov/servlets/purl/1290574. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290574,
title = {Materials Data on NbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1290574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}