Materials Data on Ba5Mg18Ge13 by Materials Project

doi:10.17188/1733095

Title: Materials Data on Ba5Mg18Ge13 by Materials Project

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Abstract

Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1228121

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; Ba5Mg18Ge13; Ba-Ge-Mg

OSTI Identifier:: 1733095

DOI:: https://doi.org/10.17188/1733095

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                    The Materials Project. Materials Data on Ba5Mg18Ge13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733095.

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                    The Materials Project. Materials Data on Ba5Mg18Ge13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733095

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                    The Materials Project. 2020.  
"Materials Data on Ba5Mg18Ge13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733095.  https://www.osti.gov/servlets/purl/1733095. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733095,

  title        = {Materials Data on Ba5Mg18Ge13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.78–2.88 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.72–2.78 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms.},

  doi          = {10.17188/1733095},

  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/10.17188/1733095

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