The material structure described by ZnMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), two equivalent Mn(2), and one Zn(2) atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent O(1)Mn3Zn trigonal pyramids, corners with seven equivalent O(4)Mn2Zn2 trigonal pyramids, and edges with two equivalent O(1)Mn3Zn trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Mn(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mn(2), one Zn(1), and one Zn(2) atom to form distorted OMn2Zn2 trigonal pyramids that share corners with two equivalent O(4)Mn2Zn2 trigonal pyramids, corners with seven equivalent O(1)Mn3Zn trigonal pyramids, and edges with two equivalent O(4)Mn2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   6.074
_cell_angle_alpha   60.198
_cell_angle_beta   60.198
_cell_angle_gamma   60.198
_symmetry_Int_Tables_number   1
_cell_volume   159.173
_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  0.755  0.755  0.755  1.0
  Mn  Mn1  1  0.875  0.375  0.375  1.0
  Mn  Mn2  1  0.375  0.375  0.875  1.0
  Mn  Mn3  1  0.375  0.875  0.375  1.0
  Zn  Zn4  1  0.994  0.994  0.994  1.0
  Zn  Zn5  1  0.375  0.375  0.375  1.0
  O  O6  1  0.621  0.170  0.621  1.0
  O  O7  1  0.621  0.621  0.170  1.0
  O  O8  1  0.170  0.621  0.621  1.0
  O  O9  1  0.619  0.619  0.619  1.0
  O  O10  1  0.129  0.129  0.129  1.0
  O  O11  1  0.585  0.128  0.128  1.0
  O  O12  1  0.128  0.128  0.585  1.0
  O  O13  1  0.128  0.585  0.128  1.0
[/CIF]
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The material structure described by ZnMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), two equivalent Mn(2), and one Zn(2) atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent O(1)Mn3Zn trigonal pyramids, corners with seven equivalent O(4)Mn2Zn2 trigonal pyramids, and edges with two equivalent O(1)Mn3Zn trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Mn(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mn(2), one Zn(1), and one Zn(2) atom to form distorted OMn2Zn2 trigonal pyramids that share corners with two equivalent O(4)Mn2Zn2 trigonal pyramids, corners with seven equivalent O(1)Mn3Zn trigonal pyramids, and edges with two equivalent O(4)Mn2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   6.074
_cell_angle_alpha   60.198
_cell_angle_beta   60.198
_cell_angle_gamma   60.198
_symmetry_Int_Tables_number   1
_cell_volume   159.173
_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  0.755  0.755  0.755  1.0
  Mn  Mn1  1  0.875  0.375  0.375  1.0
  Mn  Mn2  1  0.375  0.375  0.875  1.0
  Mn  Mn3  1  0.375  0.875  0.375  1.0
  Zn  Zn4  1  0.994  0.994  0.994  1.0
  Zn  Zn5  1  0.375  0.375  0.375  1.0
  O  O6  1  0.621  0.170  0.621  1.0
  O  O7  1  0.621  0.621  0.170  1.0
  O  O8  1  0.170  0.621  0.621  1.0
  O  O9  1  0.619  0.619  0.619  1.0
  O  O10  1  0.129  0.129  0.129  1.0
  O  O11  1  0.585  0.128  0.128  1.0
  O  O12  1  0.128  0.128  0.585  1.0
  O  O13  1  0.128  0.585  0.128  1.0
[/CIF]
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