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Title: Materials Data on CsMo3Cl7 by Materials Project

Abstract

CsMo3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There aremore » six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.« less

Publication Date:
Other Number(s):
mp-1213536
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; CsMo3Cl7; Cl-Cs-Mo
OSTI Identifier:
1715107
DOI:
https://doi.org/10.17188/1715107

Citation Formats

The Materials Project. Materials Data on CsMo3Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715107.
The Materials Project. Materials Data on CsMo3Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1715107
The Materials Project. 2020. "Materials Data on CsMo3Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1715107. https://www.osti.gov/servlets/purl/1715107. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1715107,
title = {Materials Data on CsMo3Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMo3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.},
doi = {10.17188/1715107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}