MnZn4O5 is Chalcopyrite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), and two equivalent O(8) atoms to form MnO4 tetrahedra that share  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(6), one O(7), and two equivalent O(3) atoms to form MnO4 tetrahedra that share  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(5)O4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(4)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(3), one O(5), and two equivalent O(9) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, and corners with three equivalent Zn(8)O4 tetrahedra. In the third Zn site, Zn(3) is bonded to one O(4), one O(8), and two equivalent O(10) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, and corners with three equivalent Zn(7)O4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one O(1), one O(4), and two equivalent O(7) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(1)O4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one O(7), one O(9), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(8)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, and corners with three equivalent Mn(2)O4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one O(10), one O(2), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(7)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Mn(1)O4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one O(10), one O(8), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(3)O4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one O(3), one O(9), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(2)O4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Zn(1), one Zn(4), and two equivalent Zn(7) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(6)MnZn3 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, and corners with three equivalent O(4)Zn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Zn(6), and two equivalent Zn(8) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(10)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(5)MnZn3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mn(2), one Zn(2), and one Zn(8) atom to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(5)MnZn3 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, and corners with three equivalent O(9)Zn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(3), one Zn(4), and two equivalent Zn(1) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(1)Zn4 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(1), one Zn(2), and two equivalent Zn(6) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(2)MnZn3 tetrahedra. In the sixth O site, O(6) is bonded to one Mn(2), one Zn(1), and two equivalent Zn(5) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(1)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(7)MnZn3 tetrahedra. In the seventh O site, O(7) is bonded to one Mn(2), one Zn(5), and two equivalent Zn(4) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(9)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(6)MnZn3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Mn(1), one Zn(3), and one Zn(7) atom to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(4)Zn4 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, and corners with three equivalent O(10)Zn4 tetrahedra. In the ninth O site, O(9) is bonded to one Zn(5), one Zn(8), and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(7)MnZn3 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(3)Mn2Zn2 tetrahedra. In the tenth O site, O(10) is bonded to one Zn(6), one Zn(7), and two equivalent Zn(3) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(8)Mn2Zn2 tetrahedra.
MnZn4O5 is Chalcopyrite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), and two equivalent O(8) atoms to form MnO4 tetrahedra that share  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(6)O4 tetrahedra. The Mn(1)-O(2) bond length is 2.04 Å. The Mn(1)-O(5) bond length is 2.05 Å. Both Mn(1)-O(8) bond lengths are 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(6), one O(7), and two equivalent O(3) atoms to form MnO4 tetrahedra that share  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(5)O4 tetrahedra. The Mn(2)-O(6) bond length is 2.05 Å. The Mn(2)-O(7) bond length is 2.04 Å. Both Mn(2)-O(3) bond lengths are 2.02 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(4)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(6) bond length is 1.98 Å. Both Zn(1)-O(4) bond lengths are 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(3), one O(5), and two equivalent O(9) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, and corners with three equivalent Zn(8)O4 tetrahedra. The Zn(2)-O(3) bond length is 1.98 Å. The Zn(2)-O(5) bond length is 1.98 Å. Both Zn(2)-O(9) bond lengths are 1.99 Å. In the third Zn site, Zn(3) is bonded to one O(4), one O(8), and two equivalent O(10) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, and corners with three equivalent Zn(7)O4 tetrahedra. The Zn(3)-O(4) bond length is 1.98 Å. The Zn(3)-O(8) bond length is 1.98 Å. Both Zn(3)-O(10) bond lengths are 1.98 Å. In the fourth Zn site, Zn(4) is bonded to one O(1), one O(4), and two equivalent O(7) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(1)O4 tetrahedra. The Zn(4)-O(1) bond length is 1.97 Å. The Zn(4)-O(4) bond length is 1.99 Å. Both Zn(4)-O(7) bond lengths are 1.97 Å. In the fifth Zn site, Zn(5) is bonded to one O(7), one O(9), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(8)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, and corners with three equivalent Mn(2)O4 tetrahedra. The Zn(5)-O(7) bond length is 1.98 Å. The Zn(5)-O(9) bond length is 1.99 Å. Both Zn(5)-O(6) bond lengths are 1.97 Å. In the sixth Zn site, Zn(6) is bonded to one O(10), one O(2), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(7)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Mn(1)O4 tetrahedra. The Zn(6)-O(10) bond length is 1.99 Å. The Zn(6)-O(2) bond length is 1.98 Å. Both Zn(6)-O(5) bond lengths are 1.98 Å. In the seventh Zn site, Zn(7) is bonded to one O(10), one O(8), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Zn(7)O4 tetrahedra, and corners with three equivalent Zn(3)O4 tetrahedra. The Zn(7)-O(10) bond length is 1.99 Å. The Zn(7)-O(8) bond length is 1.96 Å. Both Zn(7)-O(1) bond lengths are 1.97 Å. In the eighth Zn site, Zn(8) is bonded to one O(3), one O(9), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, corners with two equivalent Zn(8)O4 tetrahedra, and corners with three equivalent Zn(2)O4 tetrahedra. The Zn(8)-O(3) bond length is 1.97 Å. The Zn(8)-O(9) bond length is 2.00 Å. Both Zn(8)-O(2) bond lengths are 1.97 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Zn(1), one Zn(4), and two equivalent Zn(7) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(6)MnZn3 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, and corners with three equivalent O(4)Zn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Zn(6), and two equivalent Zn(8) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(10)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(5)MnZn3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mn(2), one Zn(2), and one Zn(8) atom to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(5)MnZn3 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, and corners with three equivalent O(9)Zn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(3), one Zn(4), and two equivalent Zn(1) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(1)Zn4 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(1), one Zn(2), and two equivalent Zn(6) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(2)MnZn3 tetrahedra. In the sixth O site, O(6) is bonded to one Mn(2), one Zn(1), and two equivalent Zn(5) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(1)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(7)MnZn3 tetrahedra. In the seventh O site, O(7) is bonded to one Mn(2), one Zn(5), and two equivalent Zn(4) atoms to form OMnZn3 tetrahedra that share  a cornercorner with one O(9)Zn4 tetrahedra, corners with two equivalent O(3)Mn2Zn2 tetrahedra, corners with two equivalent O(7)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(6)MnZn3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Mn(1), one Zn(3), and one Zn(7) atom to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(4)Zn4 tetrahedra, corners with two equivalent O(8)Mn2Zn2 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, and corners with three equivalent O(10)Zn4 tetrahedra. In the ninth O site, O(9) is bonded to one Zn(5), one Zn(8), and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(7)MnZn3 tetrahedra, corners with two equivalent O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(6)MnZn3 tetrahedra, corners with two equivalent O(9)Zn4 tetrahedra, and corners with three equivalent O(3)Mn2Zn2 tetrahedra. In the tenth O site, O(10) is bonded to one Zn(6), one Zn(7), and two equivalent Zn(3) atoms to form OZn4 tetrahedra that share  a cornercorner with one O(2)MnZn3 tetrahedra, corners with two equivalent O(5)MnZn3 tetrahedra, corners with two equivalent O(1)Zn4 tetrahedra, corners with two equivalent O(10)Zn4 tetrahedra, corners with two equivalent O(4)Zn4 tetrahedra, and corners with three equivalent O(8)Mn2Zn2 tetrahedra.