Materials Data on Ba2Ni3N2 by Materials Project

doi:10.17188/1687354

Title: Materials Data on Ba2Ni3N2 by Materials Project

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Abstract

Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.87–2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. Both Ni–N bond lengths are 1.85 Å. N is bonded to three equivalent Ba and three Ni atoms to form a mixture of distorted corner and edge-sharing NBa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228421

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; Ba2Ni3N2; Ba-N-Ni

OSTI Identifier:: 1687354

DOI:: https://doi.org/10.17188/1687354

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                    The Materials Project. Materials Data on Ba2Ni3N2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1687354.

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                    The Materials Project. Materials Data on Ba2Ni3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687354

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                    The Materials Project. 2019.  
"Materials Data on Ba2Ni3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687354.  https://www.osti.gov/servlets/purl/1687354. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1687354,

  title        = {Materials Data on Ba2Ni3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.87–2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. Both Ni–N bond lengths are 1.85 Å. N is bonded to three equivalent Ba and three Ni atoms to form a mixture of distorted corner and edge-sharing NBa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.},

  doi          = {10.17188/1687354},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1687354

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