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Title: Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.31–3.77 Å. La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent 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.

Publication Date:
Other Number(s):
mp-769049
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:
1298629
DOI:
10.17188/1298629

Citation Formats

The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298629.
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States. doi:10.17188/1298629.
The Materials Project. 2020. "Materials Data on BaLaCl5 by Materials Project". United States. doi:10.17188/1298629. https://www.osti.gov/servlets/purl/1298629. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298629,
title = {Materials Data on BaLaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.31–3.77 Å. La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent 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.},
doi = {10.17188/1298629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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