Materials Data on H5CSN2ClO4 by Materials Project
Abstract
NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707816
- 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; H5CSN2ClO4; C-Cl-H-N-O-S
- OSTI Identifier:
- 1286479
- DOI:
- https://doi.org/10.17188/1286479
Citation Formats
The Materials Project. Materials Data on H5CSN2ClO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286479.
The Materials Project. Materials Data on H5CSN2ClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1286479
The Materials Project. 2020.
"Materials Data on H5CSN2ClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1286479. https://www.osti.gov/servlets/purl/1286479. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1286479,
title = {Materials Data on H5CSN2ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1286479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}