Materials Data on FeOF by Materials Project
Abstract
FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763436
- 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; FeOF; F-Fe-O
- OSTI Identifier:
- 1293518
- DOI:
- https://doi.org/10.17188/1293518
Citation Formats
The Materials Project. Materials Data on FeOF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293518.
The Materials Project. Materials Data on FeOF by Materials Project. United States. doi:https://doi.org/10.17188/1293518
The Materials Project. 2020.
"Materials Data on FeOF by Materials Project". United States. doi:https://doi.org/10.17188/1293518. https://www.osti.gov/servlets/purl/1293518. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293518,
title = {Materials Data on FeOF by Materials Project},
author = {The Materials Project},
abstractNote = {FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.},
doi = {10.17188/1293518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}