Materials Data on LiYS2 by Materials Project

doi:10.17188/1206567

Title: Materials Data on LiYS2 by Materials Project

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Abstract

LiYS2 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 YS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.73 Å) and two longer (2.83 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–S bond lengths are 2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-33363

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; LiYS2; Li-S-Y

OSTI Identifier:: 1206567

DOI:: https://doi.org/10.17188/1206567

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                    The Materials Project. Materials Data on LiYS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206567.

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                    The Materials Project. Materials Data on LiYS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206567

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                    The Materials Project. 2020.  
"Materials Data on LiYS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206567.  https://www.osti.gov/servlets/purl/1206567. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1206567,

  title        = {Materials Data on LiYS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiYS2 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 YS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.73 Å) and two longer (2.83 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–S bond lengths are 2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.73 Å) and one longer (2.83 Å) S–Li bond lengths.},

  doi          = {10.17188/1206567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1206567

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