Materials Data on Li4Bi2S7 by Materials Project

doi:10.17188/1289025

Title: Materials Data on Li4Bi2S7 by Materials Project

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Abstract

Li4Bi2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.81 Å. Bi5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.92 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ atoms. In the third S2- site, S2- is bonded in a distorted octahedral geometry to four Li1+ and two equivalent Bi5+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-753429

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; Li4Bi2S7; Bi-Li-S

OSTI Identifier:: 1289025

DOI:: https://doi.org/10.17188/1289025

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                    The Materials Project. Materials Data on Li4Bi2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289025.

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                    The Materials Project. Materials Data on Li4Bi2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289025

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                    The Materials Project. 2020.  
"Materials Data on Li4Bi2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289025.  https://www.osti.gov/servlets/purl/1289025. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1289025,

  title        = {Materials Data on Li4Bi2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Bi2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.81 Å. Bi5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.92 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ atoms. In the third S2- site, S2- is bonded in a distorted octahedral geometry to four Li1+ and two equivalent Bi5+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi5+ atoms.},

  doi          = {10.17188/1289025},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289025

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