Materials Data on MgPt5 by Materials Project

doi:10.17188/1724939

Title: Materials Data on MgPt5 by Materials Project

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Abstract

MgPt5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.70–2.95 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to twelve Pt+0.40- atoms to form PtPt12 cuboctahedra that share corners with twelve PtPt12 cuboctahedra, edges with three equivalent PtMg2Pt10 cuboctahedra, and faces with six PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–3.02 Å. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and four Pt+0.40- atoms. Both Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ and ten Pt+0.40- atoms to form a mixture of edge, face, and corner-sharing PtMg2Pt10 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Pt–Pt bond lengths. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and four equivalent Pt+0.40- atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and six Pt+0.40- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1185945

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; MgPt5; Mg-Pt

OSTI Identifier:: 1724939

DOI:: https://doi.org/10.17188/1724939

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                    The Materials Project. Materials Data on MgPt5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724939.

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                    The Materials Project. Materials Data on MgPt5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724939

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                    The Materials Project. 2020.  
"Materials Data on MgPt5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724939.  https://www.osti.gov/servlets/purl/1724939. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1724939,

  title        = {Materials Data on MgPt5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgPt5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.70–2.95 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to twelve Pt+0.40- atoms to form PtPt12 cuboctahedra that share corners with twelve PtPt12 cuboctahedra, edges with three equivalent PtMg2Pt10 cuboctahedra, and faces with six PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–3.02 Å. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and four Pt+0.40- atoms. Both Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ and ten Pt+0.40- atoms to form a mixture of edge, face, and corner-sharing PtMg2Pt10 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Pt–Pt bond lengths. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and four equivalent Pt+0.40- atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and six Pt+0.40- atoms.},

  doi          = {10.17188/1724939},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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