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Title: Materials Data on Ba2LaI7 by Materials Project

Abstract

Ba2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.94 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 3.51–3.94 Å. In the third 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 3.48–4.02 Å. In the fourth 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 3.52–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.12–3.20 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.11–3.21 Å. There are fourteen inequivalent I1- sites. In themore » first I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate 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 1-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-772140
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:
1301074
DOI:
10.17188/1301074

Citation Formats

The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301074.
The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States. doi:10.17188/1301074.
The Materials Project. 2020. "Materials Data on Ba2LaI7 by Materials Project". United States. doi:10.17188/1301074. https://www.osti.gov/servlets/purl/1301074. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1301074,
title = {Materials Data on Ba2LaI7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.94 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 3.51–3.94 Å. In the third 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 3.48–4.02 Å. In the fourth 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 3.52–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.12–3.20 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.11–3.21 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate 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 1-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom.},
doi = {10.17188/1301074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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