U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiS2N(O2F)2 by Materials Project
Abstract
LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-559971
- 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; LiS2N(O2F)2; F-Li-N-O-S
- OSTI Identifier:
- 1271173
- DOI:
- https://doi.org/10.17188/1271173
Citation Formats
The Materials Project. Materials Data on LiS2N(O2F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271173.
The Materials Project. Materials Data on LiS2N(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271173
The Materials Project. 2020.
"Materials Data on LiS2N(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271173. https://www.osti.gov/servlets/purl/1271173. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1271173,
title = {Materials Data on LiS2N(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1271173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}