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Title: Materials Data on Cs3LaCl6 by Materials Project

Abstract

Cs3LaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) La–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded tomore » four Cs1+ and one La3+ atom to form distorted face-sharing ClCs4La square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-582080
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; Cs3LaCl6; Cl-Cs-La
OSTI Identifier:
1276942
DOI:
https://doi.org/10.17188/1276942

Citation Formats

The Materials Project. Materials Data on Cs3LaCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276942.
The Materials Project. Materials Data on Cs3LaCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1276942
The Materials Project. 2020. "Materials Data on Cs3LaCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1276942. https://www.osti.gov/servlets/purl/1276942. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276942,
title = {Materials Data on Cs3LaCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3LaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) La–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one La3+ atom to form distorted face-sharing ClCs4La square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.},
doi = {10.17188/1276942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}