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Title: Materials Data on BaLa2Cl8 by Materials Project

Abstract

BaLa2Cl8 crystallizes in the monoclinic C2/c 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 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-772886
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:
1301527
DOI:
10.17188/1301527

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaLa2Cl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301527.
Persson, Kristin, & Project, Materials. Materials Data on BaLa2Cl8 by Materials Project. United States. doi:10.17188/1301527.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaLa2Cl8 by Materials Project". United States. doi:10.17188/1301527. https://www.osti.gov/servlets/purl/1301527. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1301527,
title = {Materials Data on BaLa2Cl8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaLa2Cl8 crystallizes in the monoclinic C2/c 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 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1301527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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