Materials Data on SiTePt by Materials Project

doi:10.17188/1203772

Title: Materials Data on SiTePt by Materials Project

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Abstract

PtSiTe is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Te2- atoms to form PtSi3Te3 octahedra that share corners with ten equivalent PtSi3Te3 octahedra, corners with three equivalent SiTePt3 tetrahedra, corners with three equivalent TeSiPt3 tetrahedra, and an edgeedge with one PtSi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Pt–Si bond distances ranging from 2.41–2.43 Å. There are a spread of Pt–Te bond distances ranging from 2.74–2.81 Å. Si4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted SiTePt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with four equivalent SiTePt3 tetrahedra, corners with nine equivalent TeSiPt3 tetrahedra, and an edgeedge with one SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Si–Te bond length is 2.63 Å. Te2- is bonded to three equivalent Pt2- and one Si4+ atom to form TeSiPt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with six equivalent TeSiPt3 tetrahedra, and corners with nine equivalent SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-29397

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; SiTePt; Pt-Si-Te

OSTI Identifier:: 1203772

DOI:: https://doi.org/10.17188/1203772

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                    The Materials Project. Materials Data on SiTePt by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203772.

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                    The Materials Project. Materials Data on SiTePt by Materials Project.  United States.  doi:https://doi.org/10.17188/1203772

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                    The Materials Project. 2020.  
"Materials Data on SiTePt by Materials Project".  United States.  doi:https://doi.org/10.17188/1203772.  https://www.osti.gov/servlets/purl/1203772. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1203772,

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

  author       = {The Materials Project},

  abstractNote = {PtSiTe is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Te2- atoms to form PtSi3Te3 octahedra that share corners with ten equivalent PtSi3Te3 octahedra, corners with three equivalent SiTePt3 tetrahedra, corners with three equivalent TeSiPt3 tetrahedra, and an edgeedge with one PtSi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Pt–Si bond distances ranging from 2.41–2.43 Å. There are a spread of Pt–Te bond distances ranging from 2.74–2.81 Å. Si4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted SiTePt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with four equivalent SiTePt3 tetrahedra, corners with nine equivalent TeSiPt3 tetrahedra, and an edgeedge with one SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Si–Te bond length is 2.63 Å. Te2- is bonded to three equivalent Pt2- and one Si4+ atom to form TeSiPt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with six equivalent TeSiPt3 tetrahedra, and corners with nine equivalent SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°.},

  doi          = {10.17188/1203772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203772

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