Materials Data on NiSbSe by Materials Project

doi:10.17188/1187392

Title: Materials Data on NiSbSe by Materials Project

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Abstract

NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent NiSb3Se3 octahedra, corners with three equivalent SbNi3Se trigonal pyramids, and corners with three equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ni–Sb bond lengths are 2.58 Å. All Ni–Se bond lengths are 2.49 Å. Sb1- is bonded to three equivalent Ni3+ and one Se2- atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SbNi3Se trigonal pyramids, and corners with nine equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Se bond length is 2.71 Å. Se2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SeNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-10847

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; NiSbSe; Ni-Sb-Se

OSTI Identifier:: 1187392

DOI:: https://doi.org/10.17188/1187392

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                    The Materials Project. Materials Data on NiSbSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187392.

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                    The Materials Project. Materials Data on NiSbSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1187392

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                    The Materials Project. 2020.  
"Materials Data on NiSbSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1187392.  https://www.osti.gov/servlets/purl/1187392. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187392,

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

  author       = {The Materials Project},

  abstractNote = {NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent NiSb3Se3 octahedra, corners with three equivalent SbNi3Se trigonal pyramids, and corners with three equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ni–Sb bond lengths are 2.58 Å. All Ni–Se bond lengths are 2.49 Å. Sb1- is bonded to three equivalent Ni3+ and one Se2- atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SbNi3Se trigonal pyramids, and corners with nine equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Se bond length is 2.71 Å. Se2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SeNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.},

  doi          = {10.17188/1187392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187392

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