skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on PH9C3S2NClO4 by Materials Project

Abstract

CH3C2PNH6S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four C2PNH6S2O4Cl clusters. In each C2PNH6S2O4Cl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.76 Å. The P–Cl bond length is 2.11 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+more » is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the second S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1270992
Report Number(s):
mp-559704
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; PH9C3S2NClO4; C-Cl-H-N-O-P-S

Citation Formats

The Materials Project. Materials Data on PH9C3S2NClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270992.
The Materials Project. Materials Data on PH9C3S2NClO4 by Materials Project. United States. https://doi.org/10.17188/1270992
The Materials Project. Sat . "Materials Data on PH9C3S2NClO4 by Materials Project". United States. https://doi.org/10.17188/1270992. https://www.osti.gov/servlets/purl/1270992.
@article{osti_1270992,
title = {Materials Data on PH9C3S2NClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CH3C2PNH6S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four C2PNH6S2O4Cl clusters. In each C2PNH6S2O4Cl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.76 Å. The P–Cl bond length is 2.11 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the second S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1270992},
url = {https://www.osti.gov/biblio/1270992}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}