Materials Data on Ba3As14 by Materials Project

doi:10.17188/1263158

Title: Materials Data on Ba3As14 by Materials Project

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Abstract

Ba3As14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.44–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.97 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.43–2.53 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form AsBa3As2 square pyramids that share a cornercorner with one AsBa3As2 square pyramid, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, an edgeedge with one AsBa3As2 square pyramid, and edges withmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-524

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; Ba3As14; As-Ba

OSTI Identifier:: 1263158

DOI:: https://doi.org/10.17188/1263158

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                    The Materials Project. Materials Data on Ba3As14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263158.

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                    The Materials Project. Materials Data on Ba3As14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263158

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                    The Materials Project. 2020.  
"Materials Data on Ba3As14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263158.  https://www.osti.gov/servlets/purl/1263158. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1263158,

  title        = {Materials Data on Ba3As14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3As14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.44–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.97 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.43–2.53 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form AsBa3As2 square pyramids that share a cornercorner with one AsBa3As2 square pyramid, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, an edgeedge with one AsBa3As2 square pyramid, and edges with two equivalent AsBa3As2 trigonal bipyramids. The As–As bond length is 2.47 Å. In the fourth As+0.43- site, As+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two As+0.43- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three As+0.43- atoms. In the sixth As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form distorted AsBa3As2 trigonal bipyramids that share corners with three equivalent AsBa3As2 square pyramids, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, and edges with two equivalent AsBa3As2 square pyramids. The As–As bond length is 2.46 Å. In the seventh As+0.43- site, As+0.43- is bonded to one Ba2+ and three As+0.43- atoms to form distorted corner-sharing AsBaAs3 tetrahedra.},

  doi          = {10.17188/1263158},

  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/10.17188/1263158

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