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Title: Materials Data on Cs3Te13Mo12 by Materials Project

Abstract

Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Momore » is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.« less

Publication Date:
Other Number(s):
mp-1198887
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; Cs3Te13Mo12; Cs-Mo-Te
OSTI Identifier:
1748697
DOI:
https://doi.org/10.17188/1748697

Citation Formats

The Materials Project. Materials Data on Cs3Te13Mo12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748697.
The Materials Project. Materials Data on Cs3Te13Mo12 by Materials Project. United States. doi:https://doi.org/10.17188/1748697
The Materials Project. 2020. "Materials Data on Cs3Te13Mo12 by Materials Project". United States. doi:https://doi.org/10.17188/1748697. https://www.osti.gov/servlets/purl/1748697. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748697,
title = {Materials Data on Cs3Te13Mo12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.},
doi = {10.17188/1748697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}