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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 four equivalent SeO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. 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 three equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. 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 trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1189942
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; Li2H2SeO5; H-Li-O-Se
OSTI Identifier:
1683677
DOI:
https://doi.org/10.17188/1683677

Citation Formats

The Materials Project. Materials Data on Li2H2SeO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683677.
The Materials Project. Materials Data on Li2H2SeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1683677
The Materials Project. 2019. "Materials Data on Li2H2SeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1683677. https://www.osti.gov/servlets/purl/1683677. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1683677,
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 four equivalent SeO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. 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 three equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. 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 trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.},
doi = {10.17188/1683677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}