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Title: Materials Data on Na3VS2(O4F)2 by Materials Project

Abstract

Na3VS2(O4F)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. The Na–F bond length is 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent VO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one VO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.48 Å) Na–F bond lengths. V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.03 Å) and two longer (2.08 Å) V–O bond lengths. Both V–F bond lengths are 1.95 Å. S5+ is bonded to four O2-more » atoms to form SO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one S5+ atom. F1- is bonded to three Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1194885
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; Na3VS2(O4F)2; F-Na-O-S-V
OSTI Identifier:
1663481
DOI:
https://doi.org/10.17188/1663481

Citation Formats

The Materials Project. Materials Data on Na3VS2(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663481.
The Materials Project. Materials Data on Na3VS2(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663481
The Materials Project. 2020. "Materials Data on Na3VS2(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663481. https://www.osti.gov/servlets/purl/1663481. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663481,
title = {Materials Data on Na3VS2(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3VS2(O4F)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. The Na–F bond length is 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent VO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one VO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.48 Å) Na–F bond lengths. V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.03 Å) and two longer (2.08 Å) V–O bond lengths. Both V–F bond lengths are 1.95 Å. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one S5+ atom. F1- is bonded to three Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra.},
doi = {10.17188/1663481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}