Materials Data on HS3N by Materials Project
Abstract
NHS3 is BCT5-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight 1003-75-4 molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two 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. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. Both S–S bond lengths are 2.07 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-706654
- 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; HS3N; H-N-S
- OSTI Identifier:
- 1286245
- DOI:
- https://doi.org/10.17188/1286245
Citation Formats
The Materials Project. Materials Data on HS3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286245.
The Materials Project. Materials Data on HS3N by Materials Project. United States. doi:https://doi.org/10.17188/1286245
The Materials Project. 2020.
"Materials Data on HS3N by Materials Project". United States. doi:https://doi.org/10.17188/1286245. https://www.osti.gov/servlets/purl/1286245. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1286245,
title = {Materials Data on HS3N by Materials Project},
author = {The Materials Project},
abstractNote = {NHS3 is BCT5-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight 1003-75-4 molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two 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. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. Both S–S bond lengths are 2.07 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two N5+ atoms.},
doi = {10.17188/1286245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}