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DOE OSTI · 1264931

Materials Data on SiI2 by Materials Project

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Abstract

SiI2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four decaiodocyclopentasilane molecules. there are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. Both Si–I bond lengths are 2.46 Å. In the second Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.39 Å. Both Si–I bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.38 Å. Both Si–I bond lengths are 2.46 Å. In the fourth Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.40 Å. Both Si–I bond lengths are 2.46 Å. In the fifth Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–I bond lengths. There are ten inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the second I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the third I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the fourth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the fifth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the sixth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the seventh I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the eighth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the ninth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the tenth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom.

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36 MATERIALS SCIENCEcrystal structureI-SiSiI2

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2020-05-30. Materials Data on SiI2 by Materials Project. https://doi.org/10.17188/1264931

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