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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗