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Title: Materials Data on V2S3O14 by Materials Project

Abstract

V2S3O14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry tomore » one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1204094
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; V2S3O14; O-S-V
OSTI Identifier:
1707499
DOI:
https://doi.org/10.17188/1707499

Citation Formats

The Materials Project. Materials Data on V2S3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707499.
The Materials Project. Materials Data on V2S3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1707499
The Materials Project. 2020. "Materials Data on V2S3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1707499. https://www.osti.gov/servlets/purl/1707499. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707499,
title = {Materials Data on V2S3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {V2S3O14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom.},
doi = {10.17188/1707499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}