Materials Data on Nb4NiS8 by Materials Project

doi:10.17188/1694764

Title: Materials Data on Nb4NiS8 by Materials Project

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Abstract

Nb4NiS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent NiS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Ni2+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1192540

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; Nb4NiS8; Nb-Ni-S

OSTI Identifier:: 1694764

DOI:: https://doi.org/10.17188/1694764

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                    The Materials Project. Materials Data on Nb4NiS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694764.

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                    The Materials Project. Materials Data on Nb4NiS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694764

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                    The Materials Project. 2020.  
"Materials Data on Nb4NiS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694764.  https://www.osti.gov/servlets/purl/1694764. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1694764,

  title        = {Materials Data on Nb4NiS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb4NiS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent NiS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Ni2+ atom.},

  doi          = {10.17188/1694764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1694764

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