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

Title: Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 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 3.03–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–3.30 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.73–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.11 Å. There are fifteen inequivalent Cl1- sites. In themore » first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two La3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fifteenth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-772064
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; BaLaCl5; Ba-Cl-La
OSTI Identifier:
1301037
DOI:
10.17188/1301037

Citation Formats

The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301037.
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States. doi:10.17188/1301037.
The Materials Project. 2020. "Materials Data on BaLaCl5 by Materials Project". United States. doi:10.17188/1301037. https://www.osti.gov/servlets/purl/1301037. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301037,
title = {Materials Data on BaLaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCl5 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 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 3.03–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–3.30 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.73–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.11 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two La3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fifteenth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra.},
doi = {10.17188/1301037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: