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Title: Materials Data on BaH2Cl2O7 by Materials Project

Abstract

BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

Authors:
Publication Date:
Other Number(s):
mp-24421
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; BaH2Cl2O7; Ba-Cl-H-O
OSTI Identifier:
1200086
DOI:
https://doi.org/10.17188/1200086

Citation Formats

The Materials Project. Materials Data on BaH2Cl2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200086.
The Materials Project. Materials Data on BaH2Cl2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1200086
The Materials Project. 2020. "Materials Data on BaH2Cl2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1200086. https://www.osti.gov/servlets/purl/1200086. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1200086,
title = {Materials Data on BaH2Cl2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.},
doi = {10.17188/1200086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}