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Title: Materials Data on BaLaI5 by Materials Project

Abstract

BaLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BaLaI5 sheet oriented in the (-1, 0, 1) direction. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.45–3.67 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.20–3.39 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. Inmore » the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-755350
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:
1289912
DOI:
10.17188/1289912

Citation Formats

The Materials Project. Materials Data on BaLaI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289912.
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States. doi:10.17188/1289912.
The Materials Project. 2020. "Materials Data on BaLaI5 by Materials Project". United States. doi:10.17188/1289912. https://www.osti.gov/servlets/purl/1289912. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289912,
title = {Materials Data on BaLaI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BaLaI5 sheet oriented in the (-1, 0, 1) direction. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.45–3.67 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.20–3.39 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms.},
doi = {10.17188/1289912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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