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DOE OSTI2020

Materials Data on ZnGeN2 by Materials Project

ZnGeN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent GeN4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.07 Å) Zn–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four equivalent GeN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnGeN2 by Materials Project

ZnGeN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent ZnN4 tetrahedra and corners with six equivalent GeN4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.12 Å) Zn–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with six equivalent ZnN4 tetrahedra and corners with six equivalent GeN4 tetrahedra. There is one shorter (1.80 Å) and three longer (1.99 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three equivalent Ge4+ atoms to form corner-sharing NZnGe3 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Zn2+ and one Ge4+ atom to form corner-sharing NZn3Ge tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnGeN2 by Materials Project

ZnGeN2 is Enargite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra, corners with eight equivalent GeN4 tetrahedra, and an edgeedge with one ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.00–2.11 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with eight equivalent ZnN4 tetrahedra, and an edgeedge with one GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.92 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing NZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗