DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3La2Cl12 by Materials Project

Abstract

Ba3La2Cl12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry tomore » two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-772017
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; Ba3La2Cl12; Ba-Cl-La
OSTI Identifier:
1301008
DOI:
https://doi.org/10.17188/1301008

Citation Formats

The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1301008.
The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project. United States. doi:https://doi.org/10.17188/1301008
The Materials Project. 2014. "Materials Data on Ba3La2Cl12 by Materials Project". United States. doi:https://doi.org/10.17188/1301008. https://www.osti.gov/servlets/purl/1301008. Pub date:Tue Feb 18 00:00:00 EST 2014
@article{osti_1301008,
title = {Materials Data on Ba3La2Cl12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3La2Cl12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom.},
doi = {10.17188/1301008},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}