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Title: Materials Data on BaP2(HO4)2 by Materials Project

Abstract

BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.

Authors:
Publication Date:
Other Number(s):
mp-707120
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(HO4)2; Ba-H-O-P
OSTI Identifier:
1286326
DOI:
https://doi.org/10.17188/1286326

Citation Formats

The Materials Project. Materials Data on BaP2(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286326.
The Materials Project. Materials Data on BaP2(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286326
The Materials Project. 2020. "Materials Data on BaP2(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286326. https://www.osti.gov/servlets/purl/1286326. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286326,
title = {Materials Data on BaP2(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.},
doi = {10.17188/1286326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}