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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1220916
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}