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Title: Materials Data on Li2H2SeO5 by Materials Project

Abstract

Li2H2SeO5 crystallizes in the monoclinic P2_1 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 three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » 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 non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-24165
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; Li2H2SeO5; H-Li-O-Se
OSTI Identifier:
1199954
DOI:
https://doi.org/10.17188/1199954

Citation Formats

The Materials Project. Materials Data on Li2H2SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199954.
The Materials Project. Materials Data on Li2H2SeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199954
The Materials Project. 2020. "Materials Data on Li2H2SeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199954. https://www.osti.gov/servlets/purl/1199954. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199954,
title = {Materials Data on Li2H2SeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2H2SeO5 crystallizes in the monoclinic P2_1 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 three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five 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 non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.},
doi = {10.17188/1199954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}