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Title: Materials Data on Ba5La2Cl16 by Materials Project

Abstract

Ba5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted BaCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–Cl bond distances ranging from 3.22–3.31 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 3.13–3.71 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.51 Å) Ba–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent BaCl8 hexagonal bipyramids and edges with two equivalent BaCl8 hexagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.75–2.82 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bondedmore » in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-772019
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba5La2Cl16; Ba-Cl-La
OSTI Identifier:
1301010
DOI:
https://doi.org/10.17188/1301010

Citation Formats

The Materials Project. Materials Data on Ba5La2Cl16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301010.
The Materials Project. Materials Data on Ba5La2Cl16 by Materials Project. United States. doi:https://doi.org/10.17188/1301010
The Materials Project. 2020. "Materials Data on Ba5La2Cl16 by Materials Project". United States. doi:https://doi.org/10.17188/1301010. https://www.osti.gov/servlets/purl/1301010. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301010,
title = {Materials Data on Ba5La2Cl16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted BaCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–Cl bond distances ranging from 3.22–3.31 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 3.13–3.71 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.51 Å) Ba–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent BaCl8 hexagonal bipyramids and edges with two equivalent BaCl8 hexagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.75–2.82 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom.},
doi = {10.17188/1301010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}