Materials Data on LiIO3 by Materials Project

doi:10.17188/1266989

Title: Materials Data on LiIO3 by Materials Project

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Abstract

LiIO3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-545343

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; LiIO3; I-Li-O

OSTI Identifier:: 1266989

DOI:: https://doi.org/10.17188/1266989

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                    The Materials Project. Materials Data on LiIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266989.

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                    The Materials Project. Materials Data on LiIO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266989

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                    The Materials Project. 2020.  
"Materials Data on LiIO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266989.  https://www.osti.gov/servlets/purl/1266989. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266989,

  title        = {Materials Data on LiIO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiIO3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.},

  doi          = {10.17188/1266989},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266989

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Materials Data on LiIO3 by Materials Project

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LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalentmore »« less

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