Materials Data on MnZn4Se5 by Materials Project

Abstract

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.