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Title: Materials Data on Cs2CaSnCl6 by Materials Project

Abstract

Cs2CaSnCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CaCl6 octahedra, and faces with four equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent SnCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Sn2+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.83 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ca2+, and one Sn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-989570
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; Cs2CaSnCl6; Ca-Cl-Cs-Sn
OSTI Identifier:
1316868
DOI:
https://doi.org/10.17188/1316868

Citation Formats

The Materials Project. Materials Data on Cs2CaSnCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316868.
The Materials Project. Materials Data on Cs2CaSnCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1316868
The Materials Project. 2020. "Materials Data on Cs2CaSnCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1316868. https://www.osti.gov/servlets/purl/1316868. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316868,
title = {Materials Data on Cs2CaSnCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CaSnCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CaCl6 octahedra, and faces with four equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent SnCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Sn2+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.83 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ca2+, and one Sn2+ atom.},
doi = {10.17188/1316868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}