Materials Data on Mg5Hg by Materials Project

doi:10.17188/1685625

Title: Materials Data on Mg5Hg by Materials Project

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Abstract

Mg5Hg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with five MgMg4Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. Both Mg–Hg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Hg atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Hg bond length is 3.09 Å. In the third Mg site, Mg is bonded to four Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with four MgMg10Hg2 cuboctahedra, and faces with two equivalent MgMg4Hg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Hg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with twelve MgMg4Hg2 cuboctahedra, edges with seven MgMg10Hg2 cuboctahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1185810

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; Mg5Hg; Hg-Mg

OSTI Identifier:: 1685625

DOI:: https://doi.org/10.17188/1685625

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                    The Materials Project. Materials Data on Mg5Hg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685625.

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                    The Materials Project. Materials Data on Mg5Hg by Materials Project.  United States.  doi:https://doi.org/10.17188/1685625

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                    The Materials Project. 2020.  
"Materials Data on Mg5Hg by Materials Project".  United States.  doi:https://doi.org/10.17188/1685625.  https://www.osti.gov/servlets/purl/1685625. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685625,

  title        = {Materials Data on Mg5Hg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg5Hg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with five MgMg4Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. Both Mg–Hg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Hg atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Hg bond length is 3.09 Å. In the third Mg site, Mg is bonded to four Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with four MgMg10Hg2 cuboctahedra, and faces with two equivalent MgMg4Hg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Hg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with twelve MgMg4Hg2 cuboctahedra, edges with seven MgMg10Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and one longer (3.21 Å) Mg–Hg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.06 Å. Hg is bonded in a 12-coordinate geometry to ten Mg atoms.},

  doi          = {10.17188/1685625},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685625

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