Materials Data on P2H19C6I2NCl4 by Materials Project
C6P2NH19ICl2ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2NH19ICl2 clusters and four ICl2 clusters. In each C6P2NH19ICl2 cluster, there are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.78 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fourth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fifth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. In the second P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.14 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.64 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one H1+ and one I1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom. In each ICl2 cluster, I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.61 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- 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:
- 1268564
- Report Number(s):
- mp-567256
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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