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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnSiAs2 by Materials Project

ZnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.48 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing AsZn2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSiAs2 by Materials Project

ZnSiAs2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SiAs4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.56 Å) Zn–As bond lengths. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SiAs4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.51 Å) Si–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Si4+ atom to form corner-sharing AsZn3Si tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Si4+ atoms to form corner-sharing AsZnSi3 tetrahedra.

36 MATERIALS SCIENCE↗