The material described by MgCr2Zn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CrO4 trigonal pyramids that share corners with three equivalent Zn(1)O6 octahedra and corners with three equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 trigonal pyramids and edges with two equivalent Zn(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 trigonal pyramids and edges with two equivalent Zn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), one Zn(1), and one Zn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cr(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_MgZn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   6.298
_cell_angle_alpha   86.656
_cell_angle_beta   86.656
_cell_angle_gamma   64.883
_symmetry_Int_Tables_number   1
_cell_volume   157.819
_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
  Zn  Zn1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.328  0.328  0.205  1.0
  Cr  Cr4  1  0.672  0.672  0.795  1.0
  O  O5  1  0.299  0.768  0.746  1.0
  O  O6  1  0.232  0.701  0.254  1.0
  O  O7  1  0.769  0.769  0.558  1.0
  O  O8  1  0.238  0.238  0.984  1.0
  O  O9  1  0.762  0.762  0.016  1.0
  O  O10  1  0.231  0.231  0.442  1.0
  O  O11  1  0.701  0.232  0.254  1.0
  O  O12  1  0.768  0.299  0.746  1.0
[/CIF]
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The material described by MgCr2Zn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CrO4 trigonal pyramids that share corners with three equivalent Zn(1)O6 octahedra and corners with three equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 trigonal pyramids and edges with two equivalent Zn(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 trigonal pyramids and edges with two equivalent Zn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), one Zn(1), and one Zn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cr(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_MgZn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   6.298
_cell_angle_alpha   86.656
_cell_angle_beta   86.656
_cell_angle_gamma   64.883
_symmetry_Int_Tables_number   1
_cell_volume   157.819
_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
  Zn  Zn1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.328  0.328  0.205  1.0
  Cr  Cr4  1  0.672  0.672  0.795  1.0
  O  O5  1  0.299  0.768  0.746  1.0
  O  O6  1  0.232  0.701  0.254  1.0
  O  O7  1  0.769  0.769  0.558  1.0
  O  O8  1  0.238  0.238  0.984  1.0
  O  O9  1  0.762  0.762  0.016  1.0
  O  O10  1  0.231  0.231  0.442  1.0
  O  O11  1  0.701  0.232  0.254  1.0
  O  O12  1  0.768  0.299  0.746  1.0
[/CIF]
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