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Title: Materials Data on Ba2CoCl6 by Materials Project

Abstract

Ba2CoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.63 Å. Co2+ is bonded to six Cl1- atoms to form edge-sharing CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.34–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Ba2+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Co2+ atoms.more » In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-29812
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; Ba2CoCl6; Ba-Cl-Co
OSTI Identifier:
1204267
DOI:
10.17188/1204267

Citation Formats

The Materials Project. Materials Data on Ba2CoCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204267.
The Materials Project. Materials Data on Ba2CoCl6 by Materials Project. United States. doi:10.17188/1204267.
The Materials Project. 2020. "Materials Data on Ba2CoCl6 by Materials Project". United States. doi:10.17188/1204267. https://www.osti.gov/servlets/purl/1204267. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204267,
title = {Materials Data on Ba2CoCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.63 Å. Co2+ is bonded to six Cl1- atoms to form edge-sharing CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.34–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Ba2+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Co2+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.},
doi = {10.17188/1204267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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