Materials Data on PH15C18INCl2 by Materials Project
(CH)8C10PNH7ICl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twenty methane molecules, four propylene molecules, and four C10PNH7ICl2 clusters. In each C10PNH7ICl2 cluster, there are ten inequivalent C+0.78- sites. In the first C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fourth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fifth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the sixth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–C bond length is 1.40 Å. The C–P bond length is 1.83 Å. In the seventh C+0.78- site, C+0.78- is bonded in a distorted trigonal planar geometry to two C+0.78- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the eighth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–P bond length is 1.82 Å. In the tenth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–P bond length is 1.81 Å. P5+ is bonded in a tetrahedral geometry to three C+0.78- and one N3- atom. The P–N bond length is 1.66 Å. N3- is bonded in a 3-coordinate geometry to one P5+, one I1-, and one Cl1- atom. The N–I bond length is 2.34 Å. The N–Cl bond length is 1.74 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. I1- is bonded in a linear geometry to one N3- and one Cl1- atom. The I–Cl bond length is 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- 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:
- 1277313
- Report Number(s):
- mp-601200
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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