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Title: Materials Data on Ba2LaI7 by Materials Project

Abstract

Ba2LaI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–3.74 Å. La3+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.86 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+more » atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-772158
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; Ba2LaI7; Ba-I-La
OSTI Identifier:
1301084
DOI:
10.17188/1301084

Citation Formats

The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301084.
The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States. doi:10.17188/1301084.
The Materials Project. 2020. "Materials Data on Ba2LaI7 by Materials Project". United States. doi:10.17188/1301084. https://www.osti.gov/servlets/purl/1301084. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301084,
title = {Materials Data on Ba2LaI7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–3.74 Å. La3+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.86 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1301084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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