Materials Data on Li8TiS6 by Materials Project

doi:10.17188/1289324

Title: Materials Data on Li8TiS6 by Materials Project

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Abstract

Li8TiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one TiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–S bond distances ranging from 2.36–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent TiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.60 Å) and three longer (2.85 Å) Li–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded in a 7-coordinate geometry tomore » six Li1+ and one Ti4+ atom.« less

Authors:: The Materials Project

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

Other Number(s):: mp-754266

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; Li8TiS6; Li-S-Ti

OSTI Identifier:: 1289324

DOI:: https://doi.org/10.17188/1289324

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                    The Materials Project. Materials Data on Li8TiS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289324.

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                    The Materials Project. Materials Data on Li8TiS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289324

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                    The Materials Project. 2020.  
"Materials Data on Li8TiS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289324.  https://www.osti.gov/servlets/purl/1289324. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289324,

  title        = {Materials Data on Li8TiS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li8TiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one TiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–S bond distances ranging from 2.36–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent TiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.60 Å) and three longer (2.85 Å) Li–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.},

  doi          = {10.17188/1289324},

  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/10.17188/1289324

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