Materials Data on V2NiS4 by Materials Project

doi:10.17188/1208483

Title: Materials Data on V2NiS4 by Materials Project

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Abstract

NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-4909

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; V2NiS4; Ni-S-V

OSTI Identifier:: 1208483

DOI:: https://doi.org/10.17188/1208483

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                    The Materials Project. Materials Data on V2NiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208483.

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                    The Materials Project. Materials Data on V2NiS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208483

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                    The Materials Project. 2020.  
"Materials Data on V2NiS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208483.  https://www.osti.gov/servlets/purl/1208483. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208483,

  title        = {Materials Data on V2NiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.},

  doi          = {10.17188/1208483},

  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/10.17188/1208483

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