The material structure described by Mg2ZnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with nine equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(1) and three equivalent Zn(1) atoms to form OMg3Zn3 octahedra that share corners with three equivalent O(1)Mg3Zn3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(1)Mg3Zn3 octahedra, edges with six equivalent O(1)Mg3Zn3 octahedra, and edges with six equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2ZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   3.033
_cell_length_c   7.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   58.980
_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  0.333  0.667  0.666  1.0
  Mg  Mg1  1  0.667  0.333  0.334  1.0
  Zn  Zn2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.333  0.667  0.173  1.0
  O  O4  1  0.667  0.333  0.827  1.0
  O  O5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by Mg2ZnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with nine equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(1) and three equivalent Zn(1) atoms to form OMg3Zn3 octahedra that share corners with three equivalent O(1)Mg3Zn3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(1)Mg3Zn3 octahedra, edges with six equivalent O(1)Mg3Zn3 octahedra, and edges with six equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2ZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   3.033
_cell_length_c   7.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   58.980
_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  0.333  0.667  0.666  1.0
  Mg  Mg1  1  0.667  0.333  0.334  1.0
  Zn  Zn2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.333  0.667  0.173  1.0
  O  O4  1  0.667  0.333  0.827  1.0
  O  O5  1  0.000  0.000  0.500  1.0
[/CIF]
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