Materials Data on Ba20As13 by Materials Project

doi:10.17188/1284069

Title: Materials Data on Ba20As13 by Materials Project

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Abstract

Ba20As13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.94 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.70 Å. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.22–3.68 Å. In the fourth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.66 Å. In the fifth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 square pyramids. There are a spread of Ba–As bond distances ranging from 3.22–3.71 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Sat Aug 06 00:00:00 EDT 2016

Other Number(s):: mp-685008

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; Ba20As13; As-Ba

OSTI Identifier:: 1284069

DOI:: https://doi.org/10.17188/1284069

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                    The Materials Project. Materials Data on Ba20As13 by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1284069.

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                    The Materials Project. Materials Data on Ba20As13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284069

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                    The Materials Project. 2016.  
"Materials Data on Ba20As13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284069.  https://www.osti.gov/servlets/purl/1284069. Pub date:Sat Aug 06 00:00:00 EDT 2016

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@article{osti_1284069,

  title        = {Materials Data on Ba20As13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba20As13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.94 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.70 Å. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.22–3.68 Å. In the fourth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.66 Å. In the fifth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 square pyramids. There are a spread of Ba–As bond distances ranging from 3.22–3.71 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.66 Å. In the seventh Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.26–3.74 Å. In the eighth Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.21–3.86 Å. In the ninth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.67 Å. In the tenth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.19–3.85 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the second As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the third As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Ba atoms.},

  doi          = {10.17188/1284069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Aug 06 00:00:00 EDT 2016},

  month        = {Sat Aug 06 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1284069

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