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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. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–4.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.28 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom.more » In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-772219
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:
1301113
DOI:
https://doi.org/10.17188/1301113

Citation Formats

The Materials Project. Materials Data on BaLaI5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1301113.
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States. doi:https://doi.org/10.17188/1301113
The Materials Project. 2014. "Materials Data on BaLaI5 by Materials Project". United States. doi:https://doi.org/10.17188/1301113. https://www.osti.gov/servlets/purl/1301113. Pub date:Sat Aug 16 00:00:00 EDT 2014
@article{osti_1301113,
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. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–4.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.28 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1301113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}