U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaV2P2(H4O7)2 by Materials Project
Abstract
BaV2P2(H4O7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.77 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.47 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182388
- 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; BaV2P2(H4O7)2; Ba-H-O-P-V
- OSTI Identifier:
- 1708174
- DOI:
- https://doi.org/10.17188/1708174
Citation Formats
The Materials Project. Materials Data on BaV2P2(H4O7)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708174.
The Materials Project. Materials Data on BaV2P2(H4O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708174
The Materials Project. 2019.
"Materials Data on BaV2P2(H4O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708174. https://www.osti.gov/servlets/purl/1708174. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708174,
title = {Materials Data on BaV2P2(H4O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV2P2(H4O7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.77 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.47 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one V4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V4+ atom.},
doi = {10.17188/1708174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}
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