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Title: Materials Data on VH6SO8 by Materials Project

Abstract

VH6SO8 is Tetraauricupride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VH6SO8 clusters. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms.more » There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1195871
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; VH6SO8; H-O-S-V
OSTI Identifier:
1759467
DOI:
https://doi.org/10.17188/1759467

Citation Formats

The Materials Project. Materials Data on VH6SO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759467.
The Materials Project. Materials Data on VH6SO8 by Materials Project. United States. doi:https://doi.org/10.17188/1759467
The Materials Project. 2020. "Materials Data on VH6SO8 by Materials Project". United States. doi:https://doi.org/10.17188/1759467. https://www.osti.gov/servlets/purl/1759467. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759467,
title = {Materials Data on VH6SO8 by Materials Project},
author = {The Materials Project},
abstractNote = {VH6SO8 is Tetraauricupride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VH6SO8 clusters. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.},
doi = {10.17188/1759467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}