The material described by Mg3ZrO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Zr(1) atoms to form OMg4Zr2 octahedra that share corners with six equivalent O(1)Mg4Zr2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Mg4Zr2 octahedra. The corner-sharing octahedra are not tilted. 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(2)Mg6 octahedra and edges with twelve equivalent O(1)Mg4Zr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   4.449
_cell_length_c   4.449
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.052
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Mg3ZrO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Zr(1) atoms to form OMg4Zr2 octahedra that share corners with six equivalent O(1)Mg4Zr2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Mg4Zr2 octahedra. The corner-sharing octahedra are not tilted. 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(2)Mg6 octahedra and edges with twelve equivalent O(1)Mg4Zr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   4.449
_cell_length_c   4.449
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.052
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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