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Title: Materials Data on LiH2SNO3 by Materials Project

Abstract

LiSO3NH2 crystallizes in the orthorhombic Pca2_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 two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore » geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699450
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; LiH2SNO3; H-Li-N-O-S
OSTI Identifier:
1285503
DOI:
https://doi.org/10.17188/1285503

Citation Formats

The Materials Project. Materials Data on LiH2SNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285503.
The Materials Project. Materials Data on LiH2SNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1285503
The Materials Project. 2020. "Materials Data on LiH2SNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1285503. https://www.osti.gov/servlets/purl/1285503. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285503,
title = {Materials Data on LiH2SNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSO3NH2 crystallizes in the orthorhombic Pca2_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 two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.},
doi = {10.17188/1285503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}