Materials Data on Ba2Ge(TeSe)2 by Materials Project

doi:10.17188/1275915

Title: Materials Data on Ba2Ge(TeSe)2 by Materials Project

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Abstract

Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+more » and one Ge4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-570803

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; Ba2Ge(TeSe)2; Ba-Ge-Se-Te

OSTI Identifier:: 1275915

DOI:: https://doi.org/10.17188/1275915

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                    The Materials Project. Materials Data on Ba2Ge(TeSe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275915.

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                    The Materials Project. Materials Data on Ba2Ge(TeSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275915

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ge(TeSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275915.  https://www.osti.gov/servlets/purl/1275915. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1275915,

  title        = {Materials Data on Ba2Ge(TeSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.},

  doi          = {10.17188/1275915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275915

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