Materials Data on Li2B2Se5 by Materials Project

doi:10.17188/1204526

Title: Materials Data on Li2B2Se5 by Materials Project

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Abstract

Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-30100

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; Li2B2Se5; B-Li-Se

OSTI Identifier:: 1204526

DOI:: https://doi.org/10.17188/1204526

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                    The Materials Project. Materials Data on Li2B2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204526.

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                    The Materials Project. Materials Data on Li2B2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204526

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                    The Materials Project. 2020.  
"Materials Data on Li2B2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204526.  https://www.osti.gov/servlets/purl/1204526. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1204526,

  title        = {Materials Data on Li2B2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.},

  doi          = {10.17188/1204526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204526

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