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DOE OSTI2020

Materials Data on Si3H by Materials Project

Si3H crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Si3H sheets oriented in the (0, 0, 1) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a single-bond geometry to three equivalent Si and one H atom. The Si–H bond length is 1.50 Å. H is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si3H by Materials Project

(Si)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Si framework. In the Si framework, there are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Si atoms.

36 MATERIALS SCIENCE↗