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DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 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 GeAs4 tetrahedra. All Zn–As bond lengths are 2.48 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing AsZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 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 GeAs4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.56 Å) Zn–As bond lengths. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent GeAs4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.57 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Ge4+ atom to form corner-sharing AsZn3Ge tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Ge4+ atoms to form corner-sharing AsZnGe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 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 GeAs4 tetrahedra. All Zn–As bond lengths are 2.46 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Ge–As bond lengths are 2.51 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing AsZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗