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Title: Materials Data on BaLa2Cl8 by Materials Project

Abstract

BaLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.08 Å) and four longer (3.51 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.05 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.68–3.00 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-1178553
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; BaLa2Cl8; Ba-Cl-La
OSTI Identifier:
1740039
DOI:
10.17188/1740039

Citation Formats

The Materials Project. Materials Data on BaLa2Cl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740039.
The Materials Project. Materials Data on BaLa2Cl8 by Materials Project. United States. doi:10.17188/1740039.
The Materials Project. 2020. "Materials Data on BaLa2Cl8 by Materials Project". United States. doi:10.17188/1740039. https://www.osti.gov/servlets/purl/1740039. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740039,
title = {Materials Data on BaLa2Cl8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.08 Å) and four longer (3.51 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.05 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.68–3.00 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms.},
doi = {10.17188/1740039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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