Materials Data on Ba5Ge3 by Materials Project

doi:10.17188/1196981

Title: Materials Data on Ba5Ge3 by Materials Project

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Abstract

Ba5Ge3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 trigonal bipyramids. There are a spread of Ba–Ge bond distances ranging from 3.44–3.70 Å. In the second Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 square pyramids. There are four shorter (3.53 Å) and one longer (3.56 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a distorted q6 geometry to nine Ba atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-21538

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; Ba5Ge3; Ba-Ge

OSTI Identifier:: 1196981

DOI:: https://doi.org/10.17188/1196981

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                    The Materials Project. Materials Data on Ba5Ge3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196981.

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                    The Materials Project. Materials Data on Ba5Ge3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196981

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                    The Materials Project. 2020.  
"Materials Data on Ba5Ge3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196981.  https://www.osti.gov/servlets/purl/1196981. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1196981,

  title        = {Materials Data on Ba5Ge3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Ge3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 trigonal bipyramids. There are a spread of Ba–Ge bond distances ranging from 3.44–3.70 Å. In the second Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 square pyramids. There are four shorter (3.53 Å) and one longer (3.56 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a distorted q6 geometry to nine Ba atoms.},

  doi          = {10.17188/1196981},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1196981

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