Materials Data on Si5Pt12 by Materials Project

doi:10.17188/1273960

Title: Materials Data on Si5Pt12 by Materials Project

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Abstract

Pt12Si5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are six inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 4-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.70 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.73 Å. In the third Pt+1.67- site, Pt+1.67- is bonded to four Si4+ atoms to form distorted corner-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.62 Å. In the fourth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–3.10 Å. In the fifth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.98 Å. In the sixth Pt+1.67- site, Pt+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-567618

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; Si5Pt12; Pt-Si

OSTI Identifier:: 1273960

DOI:: https://doi.org/10.17188/1273960

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                    The Materials Project. Materials Data on Si5Pt12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273960.

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                    The Materials Project. Materials Data on Si5Pt12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273960

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                    The Materials Project. 2020.  
"Materials Data on Si5Pt12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273960.  https://www.osti.gov/servlets/purl/1273960. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1273960,

  title        = {Materials Data on Si5Pt12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pt12Si5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are six inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 4-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.70 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.73 Å. In the third Pt+1.67- site, Pt+1.67- is bonded to four Si4+ atoms to form distorted corner-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.62 Å. In the fourth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–3.10 Å. In the fifth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.98 Å. In the sixth Pt+1.67- site, Pt+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 10-coordinate geometry to ten Pt+1.67- atoms. In the second Si4+ site, Si4+ is bonded in a 8-coordinate geometry to eight Pt+1.67- atoms. In the third Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms. In the fourth Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms.},

  doi          = {10.17188/1273960},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1273960

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