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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnZnSe2 by Materials Project

ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnSe2 by Materials Project

ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.55 Å) Mn–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.

36 MATERIALS SCIENCE↗