Materials Data on BaNi9As5 by Materials Project

doi:10.17188/1264897

Title: Materials Data on BaNi9As5 by Materials Project

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Abstract

BaNi9As5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.44 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.59 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second As3- site, As3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-540991

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; BaNi9As5; As-Ba-Ni

OSTI Identifier:: 1264897

DOI:: https://doi.org/10.17188/1264897

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                    The Materials Project. Materials Data on BaNi9As5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264897.

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                    The Materials Project. Materials Data on BaNi9As5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264897

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                    The Materials Project. 2020.  
"Materials Data on BaNi9As5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264897.  https://www.osti.gov/servlets/purl/1264897. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1264897,

  title        = {Materials Data on BaNi9As5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNi9As5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.44 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.59 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second As3- site, As3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.},

  doi          = {10.17188/1264897},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264897

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