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Title: Materials Data on Cs3Ca2Cl7 by Materials Project

Abstract

Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–Cl bond distances ranging from 2.71–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedralmore » tilt angles are 7°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1213703
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; Cs3Ca2Cl7; Ca-Cl-Cs
OSTI Identifier:
1687593
DOI:
https://doi.org/10.17188/1687593

Citation Formats

The Materials Project. Materials Data on Cs3Ca2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687593.
The Materials Project. Materials Data on Cs3Ca2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1687593
The Materials Project. 2020. "Materials Data on Cs3Ca2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1687593. https://www.osti.gov/servlets/purl/1687593. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1687593,
title = {Materials Data on Cs3Ca2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–Cl bond distances ranging from 2.71–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1687593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}