Materials Data on Li2TeSe3 by Materials Project

doi:10.17188/1275461

Title: Materials Data on Li2TeSe3 by Materials Project

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Abstract

Li2TeSe3 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 six Se2- atoms to form a mixture of distorted edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–Se bond distances ranging from 2.64–3.26 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Se bond distances ranging from 2.78–2.97 Å. Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.54–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SeLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second Se2- site, Se2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SeLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-570080

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; Li2TeSe3; Li-Se-Te

OSTI Identifier:: 1275461

DOI:: https://doi.org/10.17188/1275461

Citation Formats


                    The Materials Project. Materials Data on Li2TeSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275461.

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                    The Materials Project. Materials Data on Li2TeSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275461

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                    The Materials Project. 2020.  
"Materials Data on Li2TeSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275461.  https://www.osti.gov/servlets/purl/1275461. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1275461,

  title        = {Materials Data on Li2TeSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2TeSe3 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 six Se2- atoms to form a mixture of distorted edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–Se bond distances ranging from 2.64–3.26 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Se bond distances ranging from 2.78–2.97 Å. Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.54–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SeLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second Se2- site, Se2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SeLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Li1+ and three equivalent Te4+ atoms.},

  doi          = {10.17188/1275461},

  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/10.17188/1275461

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