Materials Data on Li2ZnI4 by Materials Project

doi:10.17188/1199550

Title: Materials Data on Li2ZnI4 by Materials Project

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Abstract

Li2ZnI4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 LiI6 octahedra that share corners with four equivalent LiI6 octahedra, corners with two equivalent ZnI4 tetrahedra, edges with four LiI6 octahedra, and edges with two equivalent ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (3.01 Å) and two longer (3.05 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with eight LiI6 octahedra, corners with four equivalent ZnI4 tetrahedra, edges with two equivalent LiI6 octahedra, and an edgeedge with one ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–I bond distances ranging from 2.98–3.09 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with six LiI6 octahedra and edges with three LiI6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.61 Å) and three longer (2.66 Å) Zn–I bond lengths. There are three inequivalent I1- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-23497

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; Li2ZnI4; I-Li-Zn

OSTI Identifier:: 1199550

DOI:: https://doi.org/10.17188/1199550

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                    The Materials Project. Materials Data on Li2ZnI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199550.

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                    The Materials Project. Materials Data on Li2ZnI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199550

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                    The Materials Project. 2020.  
"Materials Data on Li2ZnI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199550.  https://www.osti.gov/servlets/purl/1199550. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1199550,

  title        = {Materials Data on Li2ZnI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2ZnI4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 LiI6 octahedra that share corners with four equivalent LiI6 octahedra, corners with two equivalent ZnI4 tetrahedra, edges with four LiI6 octahedra, and edges with two equivalent ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (3.01 Å) and two longer (3.05 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with eight LiI6 octahedra, corners with four equivalent ZnI4 tetrahedra, edges with two equivalent LiI6 octahedra, and an edgeedge with one ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–I bond distances ranging from 2.98–3.09 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with six LiI6 octahedra and edges with three LiI6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.61 Å) and three longer (2.66 Å) Zn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ILi3Zn trigonal pyramids. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.},

  doi          = {10.17188/1199550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199550

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