Materials Data on LiGaI3 by Materials Project

doi:10.17188/1203700

Title: Materials Data on LiGaI3 by Materials Project

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Abstract

LiGaI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Li–I bond distances ranging from 2.96–3.17 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–I bond distances ranging from 2.99–3.21 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ga–I bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second I1- site, I1- is bonded in a distorted T-shapedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-29345

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; LiGaI3; Ga-I-Li

OSTI Identifier:: 1203700

DOI:: https://doi.org/10.17188/1203700

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                    The Materials Project. Materials Data on LiGaI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203700.

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                    The Materials Project. Materials Data on LiGaI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203700

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                    The Materials Project. 2020.  
"Materials Data on LiGaI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203700.  https://www.osti.gov/servlets/purl/1203700. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1203700,

  title        = {Materials Data on LiGaI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiGaI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Li–I bond distances ranging from 2.96–3.17 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–I bond distances ranging from 2.99–3.21 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ga–I bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.},

  doi          = {10.17188/1203700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203700

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