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Title: Materials Data on Ba5Os3ClO15 by Materials Project

Abstract

Ba5(OsO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. There are one shorter (3.46 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.83 Å. Os7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.87 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Os7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing OBa3Os tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Os7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å.more » Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554501
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; Ba5Os3ClO15; Ba-Cl-O-Os
OSTI Identifier:
1267925
DOI:
https://doi.org/10.17188/1267925

Citation Formats

The Materials Project. Materials Data on Ba5Os3ClO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267925.
The Materials Project. Materials Data on Ba5Os3ClO15 by Materials Project. United States. doi:https://doi.org/10.17188/1267925
The Materials Project. 2020. "Materials Data on Ba5Os3ClO15 by Materials Project". United States. doi:https://doi.org/10.17188/1267925. https://www.osti.gov/servlets/purl/1267925. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267925,
title = {Materials Data on Ba5Os3ClO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5(OsO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. There are one shorter (3.46 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.83 Å. Os7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.87 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Os7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing OBa3Os tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Os7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.},
doi = {10.17188/1267925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}