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Title: Materials Data on Li2IO6 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1211077
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2IO6; I-Li-O
OSTI Identifier:
1676925
DOI:
https://doi.org/10.17188/1676925

Citation Formats

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