DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaCl2O11 by Materials Project

Abstract

BaO11Cl2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two BaO11Cl2 sheets oriented in the (0, 1, 0) direction. Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometrymore » to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a water-like geometry to one Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.« less

Publication Date:
Other Number(s):
mp-1194474
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCl2O11; Ba-Cl-O
OSTI Identifier:
1707289
DOI:
https://doi.org/10.17188/1707289

Citation Formats

The Materials Project. Materials Data on BaCl2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707289.
The Materials Project. Materials Data on BaCl2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1707289
The Materials Project. 2020. "Materials Data on BaCl2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1707289. https://www.osti.gov/servlets/purl/1707289. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707289,
title = {Materials Data on BaCl2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaO11Cl2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two BaO11Cl2 sheets oriented in the (0, 1, 0) direction. Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a water-like geometry to one Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1707289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}