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Title: Materials Data on Cs3Mg2Cl7 by Materials Project

Abstract

Cs3Mg2Cl7 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 3.48–3.64 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 MgCl6 octahedra. All Cs–Cl bond lengths are 3.64 Å. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five equivalent MgCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–Cl bond distances ranging from 2.50–2.61 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Mg octahedra. The corner-sharing octahedral tilt angles are 3°. In the thirdmore » Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-568137
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; Cs3Mg2Cl7; Cl-Cs-Mg
OSTI Identifier:
1274268
DOI:
https://doi.org/10.17188/1274268

Citation Formats

The Materials Project. Materials Data on Cs3Mg2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274268.
The Materials Project. Materials Data on Cs3Mg2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1274268
The Materials Project. 2020. "Materials Data on Cs3Mg2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1274268. https://www.osti.gov/servlets/purl/1274268. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1274268,
title = {Materials Data on Cs3Mg2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Mg2Cl7 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 3.48–3.64 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 MgCl6 octahedra. All Cs–Cl bond lengths are 3.64 Å. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five equivalent MgCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–Cl bond distances ranging from 2.50–2.61 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Mg octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1274268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}