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Title: Materials Data on Ba3La2Cl12 by Materials Project

Abstract

Ba3La2Cl12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Cl1- atoms to form BaCl12 cuboctahedra that share corners with two equivalent BaCl12 cuboctahedra, edges with five equivalent BaCl12 cuboctahedra, edges with four equivalent LaCl7 pentagonal bipyramids, and faces with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.44–3.58 Å. La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share edges with four equivalent BaCl12 cuboctahedra, an edgeedge with one LaCl7 pentagonal bipyramid, and faces with two equivalent BaCl12 cuboctahedra. There are four shorter (2.81 Å) and three longer (2.91 Å) La–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site,more » Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-771914
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; Ba3La2Cl12; Ba-Cl-La
OSTI Identifier:
1300935
DOI:
10.17188/1300935

Citation Formats

The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300935.
The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project. United States. doi:10.17188/1300935.
The Materials Project. 2020. "Materials Data on Ba3La2Cl12 by Materials Project". United States. doi:10.17188/1300935. https://www.osti.gov/servlets/purl/1300935. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1300935,
title = {Materials Data on Ba3La2Cl12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3La2Cl12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Cl1- atoms to form BaCl12 cuboctahedra that share corners with two equivalent BaCl12 cuboctahedra, edges with five equivalent BaCl12 cuboctahedra, edges with four equivalent LaCl7 pentagonal bipyramids, and faces with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.44–3.58 Å. La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share edges with four equivalent BaCl12 cuboctahedra, an edgeedge with one LaCl7 pentagonal bipyramid, and faces with two equivalent BaCl12 cuboctahedra. There are four shorter (2.81 Å) and three longer (2.91 Å) La–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1300935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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