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Title: Materials Data on Li2Sn(H5O4)2 by Materials Project

Abstract

Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-703343
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; Li2Sn(H5O4)2; H-Li-O-Sn
OSTI Identifier:
1285617
DOI:
10.17188/1285617

Citation Formats

The Materials Project. Materials Data on Li2Sn(H5O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285617.
The Materials Project. Materials Data on Li2Sn(H5O4)2 by Materials Project. United States. doi:10.17188/1285617.
The Materials Project. 2020. "Materials Data on Li2Sn(H5O4)2 by Materials Project". United States. doi:10.17188/1285617. https://www.osti.gov/servlets/purl/1285617. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1285617,
title = {Materials Data on Li2Sn(H5O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.},
doi = {10.17188/1285617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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