Materials Data on PH15C18INCl2 by Materials Project
Abstract
(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–Hmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-601200
- 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; PH15C18INCl2; C-Cl-H-I-N-P
- OSTI Identifier:
- 1277313
- DOI:
- https://doi.org/10.17188/1277313
Citation Formats
The Materials Project. Materials Data on PH15C18INCl2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277313.
The Materials Project. Materials Data on PH15C18INCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1277313
The Materials Project. 2020.
"Materials Data on PH15C18INCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1277313. https://www.osti.gov/servlets/purl/1277313. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277313,
title = {Materials Data on PH15C18INCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {(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.},
doi = {10.17188/1277313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}