Materials Data on LiMoS2 by Materials Project

doi:10.17188/1204657

Title: Materials Data on LiMoS2 by Materials Project

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Abstract

LiMoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–S bond distances ranging from 2.53–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–S bond distances ranging from 2.53–2.64 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the second Mo3+ site, Mo3+ ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-30248

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; LiMoS2; Li-Mo-S

OSTI Identifier:: 1204657

DOI:: https://doi.org/10.17188/1204657

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                    The Materials Project. Materials Data on LiMoS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204657.

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                    The Materials Project. Materials Data on LiMoS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204657

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                    The Materials Project. 2020.  
"Materials Data on LiMoS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204657.  https://www.osti.gov/servlets/purl/1204657. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204657,

  title        = {Materials Data on LiMoS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–S bond distances ranging from 2.53–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–S bond distances ranging from 2.53–2.64 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms.},

  doi          = {10.17188/1204657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204657

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