U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsS2N(O2F)2 by Materials Project
Abstract
(CsS2(O2F)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CsS2(O2F)2 framework. In the CsS2(O2F)2 framework, Cs1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.32 Å. Both Cs–F bond lengths are 3.49 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.64 Å. In the second S2+ site, 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 (1.44 Å) S–O bond length. The S–F bond length is 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541750
- 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; CsS2N(O2F)2; Cs-F-N-O-S
- OSTI Identifier:
- 1266052
- DOI:
- https://doi.org/10.17188/1266052
Citation Formats
The Materials Project. Materials Data on CsS2N(O2F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266052.
The Materials Project. Materials Data on CsS2N(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266052
The Materials Project. 2020.
"Materials Data on CsS2N(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266052. https://www.osti.gov/servlets/purl/1266052. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266052,
title = {Materials Data on CsS2N(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CsS2(O2F)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CsS2(O2F)2 framework. In the CsS2(O2F)2 framework, Cs1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.32 Å. Both Cs–F bond lengths are 3.49 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.64 Å. In the second S2+ site, 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 (1.44 Å) S–O bond length. The S–F bond length is 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom.},
doi = {10.17188/1266052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}