Materials Data on LiNiS2 by Materials Project

doi:10.17188/1289534

Title: Materials Data on LiNiS2 by Materials Project

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Abstract

LiNiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.57–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.32 Å) and three longer (2.33 Å) Ni–S bond lengths. In the second Ni3+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-754727

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; LiNiS2; Li-Ni-S

OSTI Identifier:: 1289534

DOI:: https://doi.org/10.17188/1289534

Citation Formats


                    The Materials Project. Materials Data on LiNiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289534.

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                    The Materials Project. Materials Data on LiNiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289534

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                    The Materials Project. 2020.  
"Materials Data on LiNiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289534.  https://www.osti.gov/servlets/purl/1289534. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289534,

  title        = {Materials Data on LiNiS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.57–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.32 Å) and three longer (2.33 Å) Ni–S bond lengths. In the second Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.32 Å) and two longer (2.33 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms.},

  doi          = {10.17188/1289534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289534

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