Materials Data on CuNi3S8 by Materials Project

doi:10.17188/1684379

Title: Materials Data on CuNi3S8 by Materials Project

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Abstract

Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni2+ is bonded to six S1- atoms to form NiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ni–S bond distances ranging from 2.36–2.40 Å. Cu2+ is bonded to six equivalent S1- atoms to form CuS6 octahedra that share corners with twelve equivalent NiS6 octahedra and corners with six equivalent SCuNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to three equivalent Ni2+ and one S1- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Ni2+, one Cu2+, and one S1- atom to form distorted SCuNi2S tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent NiS6more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1225702

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; CuNi3S8; Cu-Ni-S

OSTI Identifier:: 1684379

DOI:: https://doi.org/10.17188/1684379

Citation Formats


                    The Materials Project. Materials Data on CuNi3S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684379.

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                    The Materials Project. Materials Data on CuNi3S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684379

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                    The Materials Project. 2020.  
"Materials Data on CuNi3S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684379.  https://www.osti.gov/servlets/purl/1684379. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1684379,

  title        = {Materials Data on CuNi3S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni2+ is bonded to six S1- atoms to form NiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ni–S bond distances ranging from 2.36–2.40 Å. Cu2+ is bonded to six equivalent S1- atoms to form CuS6 octahedra that share corners with twelve equivalent NiS6 octahedra and corners with six equivalent SCuNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to three equivalent Ni2+ and one S1- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Ni2+, one Cu2+, and one S1- atom to form distorted SCuNi2S tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The S–S bond length is 2.07 Å.},

  doi          = {10.17188/1684379},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1684379

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