Materials Data on Cs3Te17Mo15 by Materials Project

doi:10.17188/1276868

Title: Materials Data on Cs3Te17Mo15 by Materials Project

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Abstract

Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m 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 Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-581635

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; Cs3Te17Mo15; Cs-Mo-Te

OSTI Identifier:: 1276868

DOI:: https://doi.org/10.17188/1276868

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                    The Materials Project. Materials Data on Cs3Te17Mo15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276868.

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                    The Materials Project. Materials Data on Cs3Te17Mo15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276868

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                    The Materials Project. 2020.  
"Materials Data on Cs3Te17Mo15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276868.  https://www.osti.gov/servlets/purl/1276868. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276868,

  title        = {Materials Data on Cs3Te17Mo15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m 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 Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.},

  doi          = {10.17188/1276868},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276868

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