Materials Data on Ca2Hg by Materials Project

doi:10.17188/1741791

Title: Materials Data on Ca2Hg by Materials Project

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Abstract

Ca2Hg is Cotunnite 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 5-coordinate geometry to five equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.30–3.69 Å. In the second Ca site, Ca is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing CaHg4 tetrahedra. There are a spread of Ca–Hg bond distances ranging from 3.20–3.24 Å. Hg is bonded in a 9-coordinate geometry to nine Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1103139

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; Ca2Hg; Ca-Hg

OSTI Identifier:: 1741791

DOI:: https://doi.org/10.17188/1741791

Citation Formats


                    The Materials Project. Materials Data on Ca2Hg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741791.

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                    The Materials Project. Materials Data on Ca2Hg by Materials Project.  United States.  doi:https://doi.org/10.17188/1741791

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                    The Materials Project. 2020.  
"Materials Data on Ca2Hg by Materials Project".  United States.  doi:https://doi.org/10.17188/1741791.  https://www.osti.gov/servlets/purl/1741791. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1741791,

  title        = {Materials Data on Ca2Hg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Hg is Cotunnite 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 5-coordinate geometry to five equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.30–3.69 Å. In the second Ca site, Ca is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing CaHg4 tetrahedra. There are a spread of Ca–Hg bond distances ranging from 3.20–3.24 Å. Hg is bonded in a 9-coordinate geometry to nine Ca atoms.},

  doi          = {10.17188/1741791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741791

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