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DOE OSTI2020

Materials Data on Si3As by Materials Project

Si3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to four equivalent Si and four equivalent As atoms. All Si–Si bond lengths are 2.75 Å. All Si–As bond lengths are 2.75 Å. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Si atoms. As is bonded in a body-centered cubic geometry to eight equivalent Si atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si3As by Materials Project

Si3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si is bonded in a 12-coordinate geometry to six equivalent Si and four equivalent As atoms. There are two shorter (2.68 Å) and four longer (2.78 Å) Si–Si bond lengths. There are two shorter (2.83 Å) and two longer (2.89 Å) Si–As bond lengths. As is bonded to twelve equivalent Si atoms to form a mixture of face and corner-sharing AsSi12 cuboctahedra.

36 MATERIALS SCIENCE↗