The material structure described by MgCr2Mn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CrO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cr(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   6.430
_cell_angle_alpha   92.632
_cell_angle_beta   87.366
_cell_angle_gamma   114.828
_symmetry_Int_Tables_number   1
_cell_volume   166.173
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.670  0.330  0.792  1.0
  Cr  Cr4  1  0.330  0.670  0.208  1.0
  O  O5  1  0.768  0.232  0.561  1.0
  O  O6  1  0.232  0.768  0.439  1.0
  O  O7  1  0.761  0.239  0.010  1.0
  O  O8  1  0.239  0.761  0.990  1.0
  O  O9  1  0.766  0.698  0.741  1.0
  O  O10  1  0.698  0.766  0.259  1.0
  O  O11  1  0.234  0.302  0.259  1.0
  O  O12  1  0.302  0.234  0.741  1.0
[/CIF]
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The material structure described by MgCr2Mn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CrO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cr(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   6.430
_cell_angle_alpha   92.632
_cell_angle_beta   87.366
_cell_angle_gamma   114.828
_symmetry_Int_Tables_number   1
_cell_volume   166.173
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.670  0.330  0.792  1.0
  Cr  Cr4  1  0.330  0.670  0.208  1.0
  O  O5  1  0.768  0.232  0.561  1.0
  O  O6  1  0.232  0.768  0.439  1.0
  O  O7  1  0.761  0.239  0.010  1.0
  O  O8  1  0.239  0.761  0.990  1.0
  O  O9  1  0.766  0.698  0.741  1.0
  O  O10  1  0.698  0.766  0.259  1.0
  O  O11  1  0.234  0.302  0.259  1.0
  O  O12  1  0.302  0.234  0.741  1.0
[/CIF]
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