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Title: Materials Data on Ba2LaI7 by Materials Project

Abstract

Ba2LaI7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.90 Å. La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.57 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing IBa2La2 tetrahedra. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.

Publication Date:
Other Number(s):
mp-755770
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:
1290183
DOI:
10.17188/1290183

Citation Formats

The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290183.
The Materials Project. Materials Data on Ba2LaI7 by Materials Project. United States. doi:10.17188/1290183.
The Materials Project. 2020. "Materials Data on Ba2LaI7 by Materials Project". United States. doi:10.17188/1290183. https://www.osti.gov/servlets/purl/1290183. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290183,
title = {Materials Data on Ba2LaI7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaI7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.90 Å. La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.57 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing IBa2La2 tetrahedra. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1290183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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