Materials Data on Rb4Hg3Ge20 by Materials Project

doi:10.17188/1739293

Title: Materials Data on Rb4Hg3Ge20 by Materials Project

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Abstract

Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209596

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; Rb4Hg3Ge20; Ge-Hg-Rb

OSTI Identifier:: 1739293

DOI:: https://doi.org/10.17188/1739293

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                    The Materials Project. Materials Data on Rb4Hg3Ge20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739293.

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                    The Materials Project. Materials Data on Rb4Hg3Ge20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739293

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                    The Materials Project. 2020.  
"Materials Data on Rb4Hg3Ge20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739293.  https://www.osti.gov/servlets/purl/1739293. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1739293,

  title        = {Materials Data on Rb4Hg3Ge20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.},

  doi          = {10.17188/1739293},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1739293

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