Materials Data on Ba5Al2Ge7 by Materials Project

doi:10.17188/1275662

Title: Materials Data on Ba5Al2Ge7 by Materials Project

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Abstract

Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-570390

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; Ba5Al2Ge7; Al-Ba-Ge

OSTI Identifier:: 1275662

DOI:: https://doi.org/10.17188/1275662

Citation Formats


                    The Materials Project. Materials Data on Ba5Al2Ge7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275662.

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                    The Materials Project. Materials Data on Ba5Al2Ge7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275662

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                    The Materials Project. 2020.  
"Materials Data on Ba5Al2Ge7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275662.  https://www.osti.gov/servlets/purl/1275662. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275662,

  title        = {Materials Data on Ba5Al2Ge7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.49–2.52 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.67 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba and one Al atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.62 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ba, one Al, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, one Al, and three Ge atoms. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to six Ba and one Al atom. In the sixth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms.},

  doi          = {10.17188/1275662},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275662

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