Materials Data on Ba2(Ni3B2)3 by Materials Project

doi:10.17188/1203592

Title: Materials Data on Ba2(Ni3B2)3 by Materials Project

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Abstract

(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.

Authors:: The Materials Project

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

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1203592

Report Number(s):: mp-29219

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; Ba2(Ni3B2)3; B-Ba-Ni

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                    The Materials Project. Materials Data on Ba2(Ni3B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203592.

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                    The Materials Project. Materials Data on Ba2(Ni3B2)3 by Materials Project.  United States.  https://doi.org/10.17188/1203592

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                    The Materials Project. 2020.  
        "Materials Data on Ba2(Ni3B2)3 by Materials Project".  United States.  https://doi.org/10.17188/1203592.  https://www.osti.gov/servlets/purl/1203592.

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@article{osti_1203592,

  title        = {Materials Data on Ba2(Ni3B2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.},

  doi          = {10.17188/1203592},

  url          = {https://www.osti.gov/biblio/1203592},
  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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