Materials Data on PH9C3S2NClO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270992· OSTI ID:1270992

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1270992
• Report Number(s): mp-559704
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-O-P-S
PH9C3S2NClO4
crystal structure