Materials Data on SiI2 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1264931· OSTI ID:1264931

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1264931
• Report Number(s): mp-541053
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-Si
SiI2
crystal structure