Materials Data on Ca3Hg2 by Materials Project

doi:10.17188/1187712

Title: Materials Data on Ca3Hg2 by Materials Project

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Abstract

Ca3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Hg atoms. All Ca–Hg bond lengths are 3.33 Å. In the second Ca site, Ca is bonded to six equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing CaHg6 pentagonal pyramids. There are two shorter (3.22 Å) and four longer (3.31 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-11288

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; Ca3Hg2; Ca-Hg

OSTI Identifier:: 1187712

DOI:: https://doi.org/10.17188/1187712

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                    The Materials Project. Materials Data on Ca3Hg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187712.

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                    The Materials Project. Materials Data on Ca3Hg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187712

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                    The Materials Project. 2020.  
"Materials Data on Ca3Hg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187712.  https://www.osti.gov/servlets/purl/1187712. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187712,

  title        = {Materials Data on Ca3Hg2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Hg atoms. All Ca–Hg bond lengths are 3.33 Å. In the second Ca site, Ca is bonded to six equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing CaHg6 pentagonal pyramids. There are two shorter (3.22 Å) and four longer (3.31 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.},

  doi          = {10.17188/1187712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187712

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