The material structure described by 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(1) and three equivalent O(6) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(8)O4 tetrahedra, and corners with six equivalent Mn(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(7) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Mn(2)O4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(8) atoms to form corner-sharing ZnO4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(9) atoms to form corner-sharing ZnO4 tetrahedra. In the third Zn site, Zn(3) is bonded to one O(5) and three equivalent O(10) atoms to form corner-sharing ZnO4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and corners with six equivalent Zn(4)O4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one O(7) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Zn(5)O4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one O(8) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one O(9) and three equivalent O(5) atoms to form corner-sharing ZnO4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one O(10) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(8)O4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Zn(8) atoms to form OMnZn3 tetrahedra that share corners with three equivalent O(6)Mn3Zn tetrahedra, corners with three equivalent O(10)Zn4 tetrahedra, and corners with six equivalent O(1)MnZn3 tetrahedra. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Zn(4) atoms to form OMnZn3 tetrahedra that share corners with three equivalent O(6)Mn3Zn tetrahedra, corners with three equivalent O(7)Mn3Zn tetrahedra, and corners with six equivalent O(2)MnZn3 tetrahedra. In the third O site, O(3) is bonded to one Zn(1) and three equivalent Zn(5) atoms to form OZn4 tetrahedra that share corners with three equivalent O(7)Mn3Zn tetrahedra, corners with three equivalent O(8)Zn4 tetrahedra, and corners with six equivalent O(3)Zn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(2) and three equivalent Zn(6) atoms to form corner-sharing OZn4 tetrahedra. In the fifth O site, O(5) is bonded to one Zn(3) and three equivalent Zn(7) atoms to form corner-sharing OZn4 tetrahedra. In the sixth O site, O(6) is bonded to three equivalent Mn(1) and one Zn(4) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(1)MnZn3 tetrahedra, corners with three equivalent O(2)MnZn3 tetrahedra, and corners with six equivalent O(6)Mn3Zn tetrahedra. In the seventh O site, O(7) is bonded to three equivalent Mn(2) and one Zn(5) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(2)MnZn3 tetrahedra, corners with three equivalent O(3)Zn4 tetrahedra, and corners with six equivalent O(7)Mn3Zn tetrahedra. In the eighth O site, O(8) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form corner-sharing OZn4 tetrahedra. In the ninth O site, O(9) is bonded to one Zn(7) and three equivalent Zn(2) atoms to form corner-sharing OZn4 tetrahedra. In the tenth O site, O(10) is bonded to one Zn(8) and three equivalent Zn(3) atoms to form OZn4 tetrahedra that share corners with three equivalent O(1)MnZn3 tetrahedra, corners with three equivalent O(5)Zn4 tetrahedra, and corners with six equivalent O(10)Zn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.263
_cell_length_b   3.264
_cell_length_c   26.379
_cell_angle_alpha   89.985
_cell_angle_beta   89.981
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   243.352
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.331  0.334  0.096  1.0
  Mn  Mn1  1  0.335  0.333  0.301  1.0
  O  O2  1  0.334  0.332  0.019  1.0
  O  O3  1  0.332  0.333  0.224  1.0
  O  O4  1  0.334  0.333  0.428  1.0
  O  O5  1  0.333  0.334  0.624  1.0
  O  O6  1  0.334  0.335  0.821  1.0
  O  O7  1  0.665  0.667  0.125  1.0
  O  O8  1  0.668  0.666  0.329  1.0
  O  O9  1  0.667  0.665  0.526  1.0
  O  O10  1  0.666  0.669  0.723  1.0
  O  O11  1  0.668  0.665  0.920  1.0
  Zn  Zn12  1  0.334  0.332  0.503  1.0
  Zn  Zn13  1  0.332  0.336  0.699  1.0
  Zn  Zn14  1  0.335  0.331  0.897  1.0
  Zn  Zn15  1  0.665  0.666  0.200  1.0
  Zn  Zn16  1  0.668  0.667  0.405  1.0
  Zn  Zn17  1  0.666  0.667  0.601  1.0
  Zn  Zn18  1  0.667  0.669  0.798  1.0
  Zn  Zn19  1  0.667  0.666  0.995  1.0
[/CIF]
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The material structure described by 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(1) and three equivalent O(6) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(8)O4 tetrahedra, and corners with six equivalent Mn(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(7) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Mn(2)O4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(8) atoms to form corner-sharing ZnO4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(9) atoms to form corner-sharing ZnO4 tetrahedra. In the third Zn site, Zn(3) is bonded to one O(5) and three equivalent O(10) atoms to form corner-sharing ZnO4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and corners with six equivalent Zn(4)O4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one O(7) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Zn(5)O4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one O(8) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one O(9) and three equivalent O(5) atoms to form corner-sharing ZnO4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one O(10) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(8)O4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Zn(8) atoms to form OMnZn3 tetrahedra that share corners with three equivalent O(6)Mn3Zn tetrahedra, corners with three equivalent O(10)Zn4 tetrahedra, and corners with six equivalent O(1)MnZn3 tetrahedra. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Zn(4) atoms to form OMnZn3 tetrahedra that share corners with three equivalent O(6)Mn3Zn tetrahedra, corners with three equivalent O(7)Mn3Zn tetrahedra, and corners with six equivalent O(2)MnZn3 tetrahedra. In the third O site, O(3) is bonded to one Zn(1) and three equivalent Zn(5) atoms to form OZn4 tetrahedra that share corners with three equivalent O(7)Mn3Zn tetrahedra, corners with three equivalent O(8)Zn4 tetrahedra, and corners with six equivalent O(3)Zn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(2) and three equivalent Zn(6) atoms to form corner-sharing OZn4 tetrahedra. In the fifth O site, O(5) is bonded to one Zn(3) and three equivalent Zn(7) atoms to form corner-sharing OZn4 tetrahedra. In the sixth O site, O(6) is bonded to three equivalent Mn(1) and one Zn(4) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(1)MnZn3 tetrahedra, corners with three equivalent O(2)MnZn3 tetrahedra, and corners with six equivalent O(6)Mn3Zn tetrahedra. In the seventh O site, O(7) is bonded to three equivalent Mn(2) and one Zn(5) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(2)MnZn3 tetrahedra, corners with three equivalent O(3)Zn4 tetrahedra, and corners with six equivalent O(7)Mn3Zn tetrahedra. In the eighth O site, O(8) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form corner-sharing OZn4 tetrahedra. In the ninth O site, O(9) is bonded to one Zn(7) and three equivalent Zn(2) atoms to form corner-sharing OZn4 tetrahedra. In the tenth O site, O(10) is bonded to one Zn(8) and three equivalent Zn(3) atoms to form OZn4 tetrahedra that share corners with three equivalent O(1)MnZn3 tetrahedra, corners with three equivalent O(5)Zn4 tetrahedra, and corners with six equivalent O(10)Zn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.263
_cell_length_b   3.264
_cell_length_c   26.379
_cell_angle_alpha   89.985
_cell_angle_beta   89.981
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   243.352
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.331  0.334  0.096  1.0
  Mn  Mn1  1  0.335  0.333  0.301  1.0
  O  O2  1  0.334  0.332  0.019  1.0
  O  O3  1  0.332  0.333  0.224  1.0
  O  O4  1  0.334  0.333  0.428  1.0
  O  O5  1  0.333  0.334  0.624  1.0
  O  O6  1  0.334  0.335  0.821  1.0
  O  O7  1  0.665  0.667  0.125  1.0
  O  O8  1  0.668  0.666  0.329  1.0
  O  O9  1  0.667  0.665  0.526  1.0
  O  O10  1  0.666  0.669  0.723  1.0
  O  O11  1  0.668  0.665  0.920  1.0
  Zn  Zn12  1  0.334  0.332  0.503  1.0
  Zn  Zn13  1  0.332  0.336  0.699  1.0
  Zn  Zn14  1  0.335  0.331  0.897  1.0
  Zn  Zn15  1  0.665  0.666  0.200  1.0
  Zn  Zn16  1  0.668  0.667  0.405  1.0
  Zn  Zn17  1  0.666  0.667  0.601  1.0
  Zn  Zn18  1  0.667  0.669  0.798  1.0
  Zn  Zn19  1  0.667  0.666  0.995  1.0
[/CIF]
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