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Title: Materials Data on BaCl2O by Materials Project

Abstract

BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1189047
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; BaCl2O; Ba-Cl-O
OSTI Identifier:
1732369
DOI:
https://doi.org/10.17188/1732369

Citation Formats

The Materials Project. Materials Data on BaCl2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732369.
The Materials Project. Materials Data on BaCl2O by Materials Project. United States. doi:https://doi.org/10.17188/1732369
The Materials Project. 2020. "Materials Data on BaCl2O by Materials Project". United States. doi:https://doi.org/10.17188/1732369. https://www.osti.gov/servlets/purl/1732369. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732369,
title = {Materials Data on BaCl2O by Materials Project},
author = {The Materials Project},
abstractNote = {BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.},
doi = {10.17188/1732369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}