Materials Data on NbO2F by Materials Project
Abstract
NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent 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 Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-752415
- 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:
- 1288544
- DOI:
- https://doi.org/10.17188/1288544
Citation Formats
The Materials Project. Materials Data on NbO2F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288544.
The Materials Project. Materials Data on NbO2F by Materials Project. United States. doi:https://doi.org/10.17188/1288544
The Materials Project. 2020.
"Materials Data on NbO2F by Materials Project". United States. doi:https://doi.org/10.17188/1288544. https://www.osti.gov/servlets/purl/1288544. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1288544,
title = {Materials Data on NbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent 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 Nb5+ atoms. There are two 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.},
doi = {10.17188/1288544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}