Materials Data on BaNiO3 by Materials Project

doi:10.17188/1193961

Title: Materials Data on BaNiO3 by Materials Project

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Abstract

BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19138

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; BaNiO3; Ba-Ni-O

OSTI Identifier:: 1193961

DOI:: https://doi.org/10.17188/1193961

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                    The Materials Project. Materials Data on BaNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193961.

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                    The Materials Project. Materials Data on BaNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193961

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                    The Materials Project. 2020.  
"Materials Data on BaNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193961.  https://www.osti.gov/servlets/purl/1193961. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1193961,

  title        = {Materials Data on BaNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.},

  doi          = {10.17188/1193961},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193961

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