MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Se(5) and three equivalent Se(1) atoms to form MnSe4 tetrahedra that share corners with three equivalent Zn(1)Se4 tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Mn(1)Se4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Mn(1)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(2) and three equivalent Se(3) atoms to form corner-sharing ZnSe4 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(3) and three equivalent Se(4) atoms to form corner-sharing ZnSe4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(4) and three equivalent Se(5) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Mn(1)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(4)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with three equivalent Se(5)MnZn3 tetrahedra, corners with three equivalent Se(2)Zn4 tetrahedra, and corners with six equivalent Se(1)Mn3Zn tetrahedra. In the second Se site, Se(2) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(1)Mn3Zn tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(4) and three equivalent Zn(3) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(5)MnZn3 tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Mn(1) and three equivalent Zn(4) atoms to form SeMnZn3 tetrahedra that share corners with three equivalent Se(1)Mn3Zn tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent Se(5)MnZn3 tetrahedra.
MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Se(5) and three equivalent Se(1) atoms to form MnSe4 tetrahedra that share corners with three equivalent Zn(1)Se4 tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Mn(1)Se4 tetrahedra. The Mn(1)-Se(5) bond length is 2.52 Å. All Mn(1)-Se(1) bond lengths are 2.52 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Mn(1)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. The Zn(1)-Se(1) bond length is 2.47 Å. All Zn(1)-Se(2) bond lengths are 2.50 Å. In the second Zn site, Zn(2) is bonded to one Se(2) and three equivalent Se(3) atoms to form corner-sharing ZnSe4 tetrahedra. The Zn(2)-Se(2) bond length is 2.50 Å. All Zn(2)-Se(3) bond lengths are 2.50 Å. In the third Zn site, Zn(3) is bonded to one Se(3) and three equivalent Se(4) atoms to form corner-sharing ZnSe4 tetrahedra. The Zn(3)-Se(3) bond length is 2.50 Å. All Zn(3)-Se(4) bond lengths are 2.50 Å. In the fourth Zn site, Zn(4) is bonded to one Se(4) and three equivalent Se(5) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Mn(1)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(4)Se4 tetrahedra. The Zn(4)-Se(4) bond length is 2.49 Å. All Zn(4)-Se(5) bond lengths are 2.50 Å. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with three equivalent Se(5)MnZn3 tetrahedra, corners with three equivalent Se(2)Zn4 tetrahedra, and corners with six equivalent Se(1)Mn3Zn tetrahedra. In the second Se site, Se(2) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(1)Mn3Zn tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(4) and three equivalent Zn(3) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(5)MnZn3 tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Mn(1) and three equivalent Zn(4) atoms to form SeMnZn3 tetrahedra that share corners with three equivalent Se(1)Mn3Zn tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent Se(5)MnZn3 tetrahedra.