Materials Data on CaPt5 by Materials Project

doi:10.17188/1204887

Title: Materials Data on CaPt5 by Materials Project

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Abstract

CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

Publication Date:: 2020-07-16

Other Number(s):: mp-30481

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-Pt; CaPt5; crystal structure

OSTI Identifier:: 1204887

DOI:: https://doi.org/10.17188/1204887

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                    Materials Data on CaPt5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204887.

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                    Materials Data on CaPt5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204887

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                    2020.  
"Materials Data on CaPt5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204887.  https://www.osti.gov/servlets/purl/1204887. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204887,

  title        = {Materials Data on CaPt5 by Materials Project},

  
  abstractNote = {CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.},

  doi          = {10.17188/1204887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204887

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