Materials Data on Nb2OF8 by Materials Project
Abstract
Nb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Nb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Nb–O bond length is 2.12 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.22 Å. O2- is bonded in a distorted linear geometry to two Nb5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-758829
- 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; Nb2OF8; F-Nb-O
- OSTI Identifier:
- 1291160
- DOI:
- https://doi.org/10.17188/1291160
Citation Formats
The Materials Project. Materials Data on Nb2OF8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291160.
The Materials Project. Materials Data on Nb2OF8 by Materials Project. United States. doi:https://doi.org/10.17188/1291160
The Materials Project. 2020.
"Materials Data on Nb2OF8 by Materials Project". United States. doi:https://doi.org/10.17188/1291160. https://www.osti.gov/servlets/purl/1291160. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291160,
title = {Materials Data on Nb2OF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Nb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Nb–O bond length is 2.12 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.22 Å. O2- is bonded in a distorted linear geometry to two Nb5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1291160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}