Materials Data on Li2IO6 by Materials Project

doi:10.17188/1676925

Title: Materials Data on Li2IO6 by Materials Project

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Abstract

Li2O6I crystallizes in the hexagonal P6_1 space group. The structure is two-dimensional and consists of six Li2O6I sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1211077

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; Li2IO6; I-Li-O

OSTI Identifier:: 1676925

DOI:: https://doi.org/10.17188/1676925

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                    The Materials Project. Materials Data on Li2IO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676925.

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                    The Materials Project. Materials Data on Li2IO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676925

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                    The Materials Project. 2020.  
"Materials Data on Li2IO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676925.  https://www.osti.gov/servlets/purl/1676925. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676925,

  title        = {Materials Data on Li2IO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2O6I crystallizes in the hexagonal P6_1 space group. The structure is two-dimensional and consists of six Li2O6I sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with six LiO6 octahedra.},

  doi          = {10.17188/1676925},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676925

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