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Title: Materials Data on BaV2H2(Se2O7)2 by Materials Project

Abstract

BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+more » atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one H1+, and one Se+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-735536
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; BaV2H2(Se2O7)2; Ba-H-O-Se-V
OSTI Identifier:
1287814
DOI:
10.17188/1287814

Citation Formats

The Materials Project. Materials Data on BaV2H2(Se2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287814.
The Materials Project. Materials Data on BaV2H2(Se2O7)2 by Materials Project. United States. doi:10.17188/1287814.
The Materials Project. 2020. "Materials Data on BaV2H2(Se2O7)2 by Materials Project". United States. doi:10.17188/1287814. https://www.osti.gov/servlets/purl/1287814. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287814,
title = {Materials Data on BaV2H2(Se2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one H1+, and one Se+3.50+ atom.},
doi = {10.17188/1287814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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