Materials Data on PH16C6S2NO4 by Materials Project
(CH3)2C4PNH10S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four C4PNH10S2O4 clusters. In each C4PNH10S2O4 cluster, there are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- 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 1.78 Å. In the third C1- site, C1- 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 fourth C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C1- and one N3- atom. The P–N bond length is 1.79 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. Both N–S bond lengths are 1.72 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.45 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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1270979
- Report Number(s):
- mp-559674
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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