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DOE OSTI · 1268364

Materials Data on SiPH18C6INCl by Materials Project

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Abstract

SiC6PNH18ICl crystallizes in the orthorhombic Iba2 space group. The structure is zero-dimensional and consists of eight SiC6PNH18ICl clusters. Si4+ is bonded to three C+3.67- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one PC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.77 Å. There are six inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C+3.67- and one N3- atom to form PC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The P–N bond length is 1.62 Å. N3- is bonded in a 3-coordinate geometry to one Si4+, one P5+, and one I1- atom. The N–I bond length is 2.29 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. I1- is bonded in a linear geometry to one N3- and one Cl1- atom. The I–Cl bond length is 2.65 Å. Cl1- is bonded in a single-bond geometry to one I1- atom.

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36 MATERIALS SCIENCEC-Cl-H-I-N-P-Sicrystal structureSiPH18C6INCl

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2020-04-29. Materials Data on SiPH18C6INCl by Materials Project. https://doi.org/10.17188/1268364

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36 MATERIALS SCIENCE↗