Materials Data on MgPb5 by Materials Project

doi:10.17188/1315455

Title: Materials Data on MgPb5 by Materials Project

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Abstract

MgPb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.36–3.51 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with twelve PbPb12 cuboctahedra, edges with three equivalent PbMg4Pb8 cuboctahedra, and faces with six PbPb12 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.49–3.58 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbMg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.41–3.53 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and four Pb atoms. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and six Pb atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-976891

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; MgPb5; Mg-Pb

OSTI Identifier:: 1315455

DOI:: https://doi.org/10.17188/1315455

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                    The Materials Project. Materials Data on MgPb5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315455.

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                    The Materials Project. Materials Data on MgPb5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315455

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                    The Materials Project. 2020.  
"Materials Data on MgPb5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315455.  https://www.osti.gov/servlets/purl/1315455. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1315455,

  title        = {Materials Data on MgPb5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgPb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.36–3.51 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with twelve PbPb12 cuboctahedra, edges with three equivalent PbMg4Pb8 cuboctahedra, and faces with six PbPb12 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.49–3.58 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbMg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.41–3.53 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and four Pb atoms. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and six Pb atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms.},

  doi          = {10.17188/1315455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1315455

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