Materials Data on Li(NiS)2 by Materials Project

doi:10.17188/1298668

Title: Materials Data on Li(NiS)2 by Materials Project

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Abstract

Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-769205

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; Li(NiS)2; Li-Ni-S

OSTI Identifier:: 1298668

DOI:: https://doi.org/10.17188/1298668

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                    The Materials Project. Materials Data on Li(NiS)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298668.

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                    The Materials Project. Materials Data on Li(NiS)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298668

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                    The Materials Project. 2020.  
"Materials Data on Li(NiS)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298668.  https://www.osti.gov/servlets/purl/1298668. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1298668,

  title        = {Materials Data on Li(NiS)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ni–S bond distances ranging from 2.22–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms.},

  doi          = {10.17188/1298668},

  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/10.17188/1298668

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