The material described by Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)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 1-2°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 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   5.237
_cell_length_b   5.237
_cell_length_c   3.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.491
_symmetry_Int_Tables_number   1
_cell_volume   78.297
_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  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.253  0.747  0.000  1.0
  O  O5  1  0.744  0.744  0.500  1.0
  O  O6  1  0.256  0.256  0.500  1.0
  O  O7  1  0.747  0.253  0.000  1.0
[/CIF]
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The material described by Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)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 1-2°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 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   5.237
_cell_length_b   5.237
_cell_length_c   3.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.491
_symmetry_Int_Tables_number   1
_cell_volume   78.297
_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  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.253  0.747  0.000  1.0
  O  O5  1  0.744  0.744  0.500  1.0
  O  O6  1  0.256  0.256  0.500  1.0
  O  O7  1  0.747  0.253  0.000  1.0
[/CIF]
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