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Title: Materials Data on Li2SeO4 by Materials Project

Abstract

Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the third O2-more » site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-1180938
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; Li2SeO4; Li-O-Se
OSTI Identifier:
1682665
DOI:
https://doi.org/10.17188/1682665

Citation Formats

The Materials Project. Materials Data on Li2SeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682665.
The Materials Project. Materials Data on Li2SeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1682665
The Materials Project. 2020. "Materials Data on Li2SeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1682665. https://www.osti.gov/servlets/purl/1682665. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682665,
title = {Materials Data on Li2SeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom.},
doi = {10.17188/1682665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}