Materials Data on Mo15Se19 by Materials Project

doi:10.17188/1275559

Title: Materials Data on Mo15Se19 by Materials Project

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Abstract

Mo15Se19 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 to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometrymore » to four Mo+2.53+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-570170

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; Mo15Se19; Mo-Se

OSTI Identifier:: 1275559

DOI:: https://doi.org/10.17188/1275559

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                    The Materials Project. Materials Data on Mo15Se19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275559.

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                    The Materials Project. Materials Data on Mo15Se19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275559

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                    The Materials Project. 2020.  
"Materials Data on Mo15Se19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275559.  https://www.osti.gov/servlets/purl/1275559. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275559,

  title        = {Materials Data on Mo15Se19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo15Se19 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 to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.},

  doi          = {10.17188/1275559},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1275559

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