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Title: Materials Data on Cs3Mo2Cl9 by Materials Project

Abstract

Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.79 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.66–4.00 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms. Inmore » the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541742
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; Cs3Mo2Cl9; Cl-Cs-Mo
OSTI Identifier:
1266047
DOI:
https://doi.org/10.17188/1266047

Citation Formats

The Materials Project. Materials Data on Cs3Mo2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266047.
The Materials Project. Materials Data on Cs3Mo2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1266047
The Materials Project. 2020. "Materials Data on Cs3Mo2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1266047. https://www.osti.gov/servlets/purl/1266047. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1266047,
title = {Materials Data on Cs3Mo2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.79 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.66–4.00 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo3+ atom.},
doi = {10.17188/1266047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}