Materials Data on Li2NbS3 by Materials Project

doi:10.17188/1289550

Title: Materials Data on Li2NbS3 by Materials Project

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Abstract

Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.59 Å) and two longer (2.63 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.59 Å) and four longer (2.61 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.54 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-754779

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; Li2NbS3; Li-Nb-S

OSTI Identifier:: 1289550

DOI:: https://doi.org/10.17188/1289550

Citation Formats


                    The Materials Project. Materials Data on Li2NbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289550.

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                    The Materials Project. Materials Data on Li2NbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289550

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                    The Materials Project. 2020.  
"Materials Data on Li2NbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289550.  https://www.osti.gov/servlets/purl/1289550. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1289550,

  title        = {Materials Data on Li2NbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.59 Å) and two longer (2.63 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.59 Å) and four longer (2.61 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.54 Å) and four longer (2.59 Å) Li–S bond lengths. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},

  doi          = {10.17188/1289550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289550

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