Materials Data on CaAsPt by Materials Project

doi:10.17188/1202461

Title: Materials Data on CaAsPt by Materials Project

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Abstract

CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. All Ca–Pt bond lengths are 3.23 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the second Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.27 Å) Ca–Pt bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the third Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.25 Å) Ca–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.26 Å) Ca–As bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three Asmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-28340

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; CaAsPt; As-Ca-Pt

OSTI Identifier:: 1202461

DOI:: https://doi.org/10.17188/1202461

Citation Formats


                    The Materials Project. Materials Data on CaAsPt by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202461.

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                    The Materials Project. Materials Data on CaAsPt by Materials Project.  United States.  doi:https://doi.org/10.17188/1202461

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                    The Materials Project. 2020.  
"Materials Data on CaAsPt by Materials Project".  United States.  doi:https://doi.org/10.17188/1202461.  https://www.osti.gov/servlets/purl/1202461. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1202461,

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

  author       = {The Materials Project},

  abstractNote = {CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. All Ca–Pt bond lengths are 3.23 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the second Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.27 Å) Ca–Pt bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the third Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.25 Å) Ca–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.26 Å) Ca–As bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–Ca bond lengths are 3.25 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–As bond lengths are 2.46 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–As bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Pt–Ca bond lengths. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. Both Pt–Ca bond lengths are 3.23 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the third As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.},

  doi          = {10.17188/1202461},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202461

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