U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaP2(HO2)4 by Materials Project
Abstract
Ba(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 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 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-706543
- 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; BaP2(HO2)4; Ba-H-O-P
- OSTI Identifier:
- 1286207
- DOI:
- https://doi.org/10.17188/1286207
Citation Formats
The Materials Project. Materials Data on BaP2(HO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286207.
The Materials Project. Materials Data on BaP2(HO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286207
The Materials Project. 2020.
"Materials Data on BaP2(HO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286207. https://www.osti.gov/servlets/purl/1286207. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1286207,
title = {Materials Data on BaP2(HO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 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 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.},
doi = {10.17188/1286207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}