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Title: Materials Data on BaLaI5 by Materials Project

Abstract

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.66 Å. La3+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.14–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-754925
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; BaLaI5; Ba-I-La
OSTI Identifier:
1289636
DOI:
10.17188/1289636

Citation Formats

The Materials Project. Materials Data on BaLaI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289636.
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States. doi:10.17188/1289636.
The Materials Project. 2020. "Materials Data on BaLaI5 by Materials Project". United States. doi:10.17188/1289636. https://www.osti.gov/servlets/purl/1289636. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1289636,
title = {Materials Data on BaLaI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.66 Å. La3+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.14–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1289636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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