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Title: Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-753650
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; BaLaCl5; Ba-Cl-La
OSTI Identifier:
1289084
DOI:
10.17188/1289084

Citation Formats

The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289084.
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States. doi:10.17188/1289084.
The Materials Project. 2020. "Materials Data on BaLaCl5 by Materials Project". United States. doi:10.17188/1289084. https://www.osti.gov/servlets/purl/1289084. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289084,
title = {Materials Data on BaLaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1289084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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