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Title: Materials Data on K2Mo9S11 by Materials Project

Abstract

K2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 2.99–3.46 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.22+ atoms.

Publication Date:
Other Number(s):
mp-29784
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; K2Mo9S11; K-Mo-S
OSTI Identifier:
1204242
DOI:
https://doi.org/10.17188/1204242

Citation Formats

The Materials Project. Materials Data on K2Mo9S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204242.
The Materials Project. Materials Data on K2Mo9S11 by Materials Project. United States. doi:https://doi.org/10.17188/1204242
The Materials Project. 2020. "Materials Data on K2Mo9S11 by Materials Project". United States. doi:https://doi.org/10.17188/1204242. https://www.osti.gov/servlets/purl/1204242. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204242,
title = {Materials Data on K2Mo9S11 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 2.99–3.46 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.22+ atoms.},
doi = {10.17188/1204242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}