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Title: Materials Data on Ba3LaCl9 by Materials Project

Abstract

Ba3LaCl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.98–3.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.50 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.70–2.83 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bentmore » 120 degrees geometry to two Ba2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-771958
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; Ba3LaCl9; Ba-Cl-La
OSTI Identifier:
1300963
DOI:
10.17188/1300963

Citation Formats

The Materials Project. Materials Data on Ba3LaCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300963.
The Materials Project. Materials Data on Ba3LaCl9 by Materials Project. United States. doi:10.17188/1300963.
The Materials Project. 2020. "Materials Data on Ba3LaCl9 by Materials Project". United States. doi:10.17188/1300963. https://www.osti.gov/servlets/purl/1300963. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1300963,
title = {Materials Data on Ba3LaCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3LaCl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.98–3.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.50 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.70–2.83 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom.},
doi = {10.17188/1300963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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