Materials Data on Mo15S19 by Materials Project

doi:10.17188/1205540

Title: Materials Data on Mo15S19 by Materials Project

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Abstract

Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ 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 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ 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 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry tomore » three equivalent Mo+2.53+ atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-31257

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; Mo15S19; Mo-S

OSTI Identifier:: 1205540

DOI:: https://doi.org/10.17188/1205540

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                    The Materials Project. Materials Data on Mo15S19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205540.

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                    The Materials Project. Materials Data on Mo15S19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205540

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                    The Materials Project. 2020.  
"Materials Data on Mo15S19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205540.  https://www.osti.gov/servlets/purl/1205540. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1205540,

  title        = {Materials Data on Mo15S19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ 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 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ 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 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms.},

  doi          = {10.17188/1205540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205540

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