Materials Data on Ba4Zn2CuGe20 by Materials Project

doi:10.17188/1748469

Title: Materials Data on Ba4Zn2CuGe20 by Materials Project

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Abstract

Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1229043

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; Ba4Zn2CuGe20; Ba-Cu-Ge-Zn

OSTI Identifier:: 1748469

DOI:: https://doi.org/10.17188/1748469

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                    The Materials Project. Materials Data on Ba4Zn2CuGe20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748469.

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                    The Materials Project. Materials Data on Ba4Zn2CuGe20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748469

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                    The Materials Project. 2020.  
"Materials Data on Ba4Zn2CuGe20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748469.  https://www.osti.gov/servlets/purl/1748469. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748469,

  title        = {Materials Data on Ba4Zn2CuGe20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.55 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.55 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å. In the twelfth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.50 Å.},

  doi          = {10.17188/1748469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748469

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