Materials Data on Ba4Ag3Ge20 by Materials Project

doi:10.17188/1275843

Title: Materials Data on Ba4Ag3Ge20 by Materials Project

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Abstract

Ba4Ag3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ag and eight equivalent Ge atoms. All Ba–Ag bond lengths are 3.90 Å. All Ba–Ge bond lengths are 3.70 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.62 Å) Ba–Ge bond lengths. Ag is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing AgBa4Ge4 tetrahedra. All Ag–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Ba, one Ag, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.56 Å.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-570662

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; Ba4Ag3Ge20; Ag-Ba-Ge

OSTI Identifier:: 1275843

DOI:: https://doi.org/10.17188/1275843

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                    The Materials Project. Materials Data on Ba4Ag3Ge20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275843.

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                    The Materials Project. Materials Data on Ba4Ag3Ge20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275843

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                    The Materials Project. 2020.  
"Materials Data on Ba4Ag3Ge20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275843.  https://www.osti.gov/servlets/purl/1275843. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1275843,

  title        = {Materials Data on Ba4Ag3Ge20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Ag3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ag and eight equivalent Ge atoms. All Ba–Ag bond lengths are 3.90 Å. All Ba–Ge bond lengths are 3.70 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.62 Å) Ba–Ge bond lengths. Ag is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing AgBa4Ge4 tetrahedra. All Ag–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Ba, one Ag, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.56 Å.},

  doi          = {10.17188/1275843},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275843

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