U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3O2F5 by Materials Project
Abstract
Nb3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing NbO2F4 octahedra. Both Nb–O bond lengths are 2.03 Å. There are a spread of Nb–F bond distances ranging from 2.14–2.29 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.04 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–F bond distances ranging from 2.09–2.27 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb3+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-760226
- 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; Nb3O2F5; F-Nb-O
- OSTI Identifier:
- 1291595
- DOI:
- https://doi.org/10.17188/1291595
Citation Formats
The Materials Project. Materials Data on Nb3O2F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291595.
The Materials Project. Materials Data on Nb3O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1291595
The Materials Project. 2020.
"Materials Data on Nb3O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1291595. https://www.osti.gov/servlets/purl/1291595. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291595,
title = {Materials Data on Nb3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing NbO2F4 octahedra. Both Nb–O bond lengths are 2.03 Å. There are a spread of Nb–F bond distances ranging from 2.14–2.29 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.04 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–F bond distances ranging from 2.09–2.27 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},
doi = {10.17188/1291595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}