Materials Data on LiSbS2 by Materials Project

doi:10.17188/1206720

Title: Materials Data on LiSbS2 by Materials Project

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Abstract

LiSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.78 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.75 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. There are two shorter (2.72 Å) and onemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-34121

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; LiSbS2; Li-S-Sb

OSTI Identifier:: 1206720

DOI:: https://doi.org/10.17188/1206720

Citation Formats


                    The Materials Project. Materials Data on LiSbS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206720.

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                    The Materials Project. Materials Data on LiSbS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206720

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                    The Materials Project. 2020.  
"Materials Data on LiSbS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206720.  https://www.osti.gov/servlets/purl/1206720. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1206720,

  title        = {Materials Data on LiSbS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.78 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.75 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. There are two shorter (2.72 Å) and one longer (2.75 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths.},

  doi          = {10.17188/1206720},

  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/10.17188/1206720

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