The crystal structure described by Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), four equivalent Mg(1), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(2)Mg2Zn4 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Zn(1) atoms to form OMg2Zn4 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg2Zn4 octahedra, edges with four equivalent O(2)Mg2Zn4 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg2Zn4 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.026
_cell_length_b   3.026
_cell_length_c   8.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.329
_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  0.750  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.250  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.253  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.747  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), four equivalent Mg(1), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(2)Mg2Zn4 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Zn(1) atoms to form OMg2Zn4 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg2Zn4 octahedra, edges with four equivalent O(2)Mg2Zn4 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg2Zn4 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.026
_cell_length_b   3.026
_cell_length_c   8.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.329
_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  0.750  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.250  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.253  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.747  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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