U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2O3F2 by Materials Project
Abstract
Nb2O3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.16 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Nb–F bond lengths. In the second Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Nb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb4+ atoms. There are two inequivalent F1- sites. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753532
- 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; Nb2O3F2; F-Nb-O
- OSTI Identifier:
- 1289052
- DOI:
- https://doi.org/10.17188/1289052
Citation Formats
The Materials Project. Materials Data on Nb2O3F2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289052.
The Materials Project. Materials Data on Nb2O3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1289052
The Materials Project. 2020.
"Materials Data on Nb2O3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1289052. https://www.osti.gov/servlets/purl/1289052. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289052,
title = {Materials Data on Nb2O3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2O3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.16 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Nb–F bond lengths. In the second Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Nb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms.},
doi = {10.17188/1289052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}