U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaV2O4F by Materials Project
Abstract
NaV2O4F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. Both Na–F bond lengths are 2.61 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three VO4F trigonal bipyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.96 Å. The V–F bond length is 1.87 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220916
- 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; NaV2O4F; F-Na-O-V
- OSTI Identifier:
- 1727003
- DOI:
- https://doi.org/10.17188/1727003
Citation Formats
The Materials Project. Materials Data on NaV2O4F by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1727003.
The Materials Project. Materials Data on NaV2O4F by Materials Project. United States. doi:https://doi.org/10.17188/1727003
The Materials Project. 2019.
"Materials Data on NaV2O4F by Materials Project". United States. doi:https://doi.org/10.17188/1727003. https://www.osti.gov/servlets/purl/1727003. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727003,
title = {Materials Data on NaV2O4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaV2O4F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. Both Na–F bond lengths are 2.61 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three VO4F trigonal bipyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.96 Å. The V–F bond length is 1.87 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V4+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V4+ atom.},
doi = {10.17188/1727003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}