Materials Data on Ca5Hg3 by Materials Project

doi:10.17188/1205466

Title: Materials Data on Ca5Hg3 by Materials Project

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Abstract

Ca5Hg3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to six Hg atoms. There are four shorter (3.21 Å) and two longer (3.71 Å) Ca–Hg bond lengths. In the second Ca site, Ca is bonded to five Hg atoms to form a mixture of distorted edge, corner, and face-sharing CaHg5 trigonal bipyramids. There are a spread of Ca–Hg bond distances ranging from 3.21–3.44 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-31154

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; Ca5Hg3; Ca-Hg

OSTI Identifier:: 1205466

DOI:: https://doi.org/10.17188/1205466

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                    The Materials Project. Materials Data on Ca5Hg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205466.

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                    The Materials Project. Materials Data on Ca5Hg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205466

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                    The Materials Project. 2020.  
"Materials Data on Ca5Hg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205466.  https://www.osti.gov/servlets/purl/1205466. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205466,

  title        = {Materials Data on Ca5Hg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Hg3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to six Hg atoms. There are four shorter (3.21 Å) and two longer (3.71 Å) Ca–Hg bond lengths. In the second Ca site, Ca is bonded to five Hg atoms to form a mixture of distorted edge, corner, and face-sharing CaHg5 trigonal bipyramids. There are a spread of Ca–Hg bond distances ranging from 3.21–3.44 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Ca atoms.},

  doi          = {10.17188/1205466},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205466

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