Materials Data on Ca3Hg by Materials Project

doi:10.17188/1677007

Title: Materials Data on Ca3Hg by Materials Project

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Abstract

Ca3Hg is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.16–3.56 Å. In the second Ca site, Ca is bonded in a distorted bent 150 degrees geometry to two equivalent Hg atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1105761

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; Ca3Hg; Ca-Hg

OSTI Identifier:: 1677007

DOI:: https://doi.org/10.17188/1677007

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                    The Materials Project. Materials Data on Ca3Hg by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677007.

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                    The Materials Project. Materials Data on Ca3Hg by Materials Project.  United States.  doi:https://doi.org/10.17188/1677007

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                    The Materials Project. 2018.  
"Materials Data on Ca3Hg by Materials Project".  United States.  doi:https://doi.org/10.17188/1677007.  https://www.osti.gov/servlets/purl/1677007. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1677007,

  title        = {Materials Data on Ca3Hg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Hg is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.16–3.56 Å. In the second Ca site, Ca is bonded in a distorted bent 150 degrees geometry to two equivalent Hg atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.},

  doi          = {10.17188/1677007},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677007

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