Materials Data on LiInSe2 by Materials Project

doi:10.17188/1206840

Title: Materials Data on LiInSe2 by Materials Project

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Abstract

LiInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.69 Å) and four longer (2.84 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. There are one shorter (2.69 Å) and two longermore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-34489

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; LiInSe2; In-Li-Se

OSTI Identifier:: 1206840

DOI:: https://doi.org/10.17188/1206840

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                    The Materials Project. Materials Data on LiInSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206840.

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                    The Materials Project. Materials Data on LiInSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206840

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                    The Materials Project. 2020.  
"Materials Data on LiInSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206840.  https://www.osti.gov/servlets/purl/1206840. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1206840,

  title        = {Materials Data on LiInSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.69 Å) and four longer (2.84 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. There are one shorter (2.69 Å) and two longer (2.84 Å) Se–In bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. There are one shorter (2.69 Å) and two longer (2.84 Å) Se–In bond lengths.},

  doi          = {10.17188/1206840},

  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/10.17188/1206840

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