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 orthorhombic Pccn 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 2.71–2.95 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-706400
- 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:
- 1286177
- DOI:
- https://doi.org/10.17188/1286177
Citation Formats
The Materials Project. Materials Data on BaP2(HO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286177.
The Materials Project. Materials Data on BaP2(HO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286177
The Materials Project. 2020.
"Materials Data on BaP2(HO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286177. https://www.osti.gov/servlets/purl/1286177. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286177,
title = {Materials Data on BaP2(HO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(H2PO4)2 crystallizes in the orthorhombic Pccn 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 2.71–2.95 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 3-coordinate geometry to one P5+ and two H1+ atoms.},
doi = {10.17188/1286177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}