The compound described by Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), two equivalent Mo(2), and one Zn(2) atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_Zn3Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.234
_cell_angle_alpha   61.038
_cell_angle_beta   61.038
_cell_angle_gamma   61.944
_symmetry_Int_Tables_number   1
_cell_volume   173.935
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.375  0.375  0.392  1.0
  Zn  Zn2  1  0.625  0.625  0.608  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.000  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.238  0.238  0.252  1.0
  O  O7  1  0.762  0.762  0.220  1.0
  O  O8  1  0.231  0.763  0.741  1.0
  O  O9  1  0.763  0.231  0.741  1.0
  O  O10  1  0.762  0.762  0.748  1.0
  O  O11  1  0.238  0.238  0.780  1.0
  O  O12  1  0.769  0.237  0.259  1.0
  O  O13  1  0.237  0.769  0.259  1.0
[/CIF]
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The compound described by Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), two equivalent Mo(2), and one Zn(2) atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_Zn3Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.234
_cell_angle_alpha   61.038
_cell_angle_beta   61.038
_cell_angle_gamma   61.944
_symmetry_Int_Tables_number   1
_cell_volume   173.935
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.375  0.375  0.392  1.0
  Zn  Zn2  1  0.625  0.625  0.608  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.000  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.238  0.238  0.252  1.0
  O  O7  1  0.762  0.762  0.220  1.0
  O  O8  1  0.231  0.763  0.741  1.0
  O  O9  1  0.763  0.231  0.741  1.0
  O  O10  1  0.762  0.762  0.748  1.0
  O  O11  1  0.238  0.238  0.780  1.0
  O  O12  1  0.769  0.237  0.259  1.0
  O  O13  1  0.237  0.769  0.259  1.0
[/CIF]
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