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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2ZnSe4 by Materials Project

Mn2ZnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent MnSe6 octahedra. All Mn–Se bond lengths are 2.58 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.48 Å. Se2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeMn3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn4Se5 by Materials Project

MnZn4Se5 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 ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.

36 MATERIALS SCIENCE↗
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 MnZn4Se5 by Materials Project

MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.53 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.48–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form corner-sharing SeMn2Zn2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 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↗