skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiH4SNO4 by Materials Project

Abstract

LiNH4SO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonium molecules and two LiSO4 sheets oriented in the (0, 0, 1) direction. In each LiSO4 sheet, 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 SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 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 SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å)more » S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 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 distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1194832
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; LiH4SNO4; H-Li-N-O-S
OSTI Identifier:
1705831
DOI:
10.17188/1705831

Citation Formats

The Materials Project. Materials Data on LiH4SNO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705831.
The Materials Project. Materials Data on LiH4SNO4 by Materials Project. United States. doi:10.17188/1705831.
The Materials Project. 2020. "Materials Data on LiH4SNO4 by Materials Project". United States. doi:10.17188/1705831. https://www.osti.gov/servlets/purl/1705831. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705831,
title = {Materials Data on LiH4SNO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNH4SO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonium molecules and two LiSO4 sheets oriented in the (0, 0, 1) direction. In each LiSO4 sheet, 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 SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 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 SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 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 distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.},
doi = {10.17188/1705831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: