Materials Data on LiNi9S10 by Materials Project

doi:10.17188/1302676

Title: Materials Data on LiNi9S10 by Materials Project

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Abstract

LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.43 Å) and four longer (2.47 Å) Li–S bond lengths. There are five inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.42more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-774863

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; LiNi9S10; Li-Ni-S

OSTI Identifier:: 1302676

DOI:: https://doi.org/10.17188/1302676

Citation Formats


                    The Materials Project. Materials Data on LiNi9S10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302676.

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                    The Materials Project. Materials Data on LiNi9S10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302676

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                    The Materials Project. 2020.  
"Materials Data on LiNi9S10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302676.  https://www.osti.gov/servlets/purl/1302676. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1302676,

  title        = {Materials Data on LiNi9S10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.43 Å) and four longer (2.47 Å) Li–S bond lengths. There are five inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.42 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with eight NiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.30–2.42 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with nine NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.},

  doi          = {10.17188/1302676},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1302676

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