The crystal structure described by Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) 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 Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form OMg6 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(1)Mg3Fe3 octahedra, and edges with nine equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.964
_cell_length_b   2.979
_cell_length_c   9.977
_cell_angle_alpha   81.488
_cell_angle_beta   89.246
_cell_angle_gamma   60.363
_symmetry_Int_Tables_number   1
_cell_volume   75.542
_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
  Fe  Fe0  1  1.000  1.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.231  0.510  0.747  1.0
  Mg  Mg3  1  0.769  0.490  0.253  1.0
  O  O4  1  0.405  0.230  0.133  1.0
  O  O5  1  0.595  0.770  0.867  1.0
  O  O6  1  0.135  0.745  0.377  1.0
  O  O7  1  0.865  0.255  0.623  1.0
[/CIF]
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The crystal structure described by Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) 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 Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form OMg6 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(1)Mg3Fe3 octahedra, and edges with nine equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.964
_cell_length_b   2.979
_cell_length_c   9.977
_cell_angle_alpha   81.488
_cell_angle_beta   89.246
_cell_angle_gamma   60.363
_symmetry_Int_Tables_number   1
_cell_volume   75.542
_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
  Fe  Fe0  1  1.000  1.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.231  0.510  0.747  1.0
  Mg  Mg3  1  0.769  0.490  0.253  1.0
  O  O4  1  0.405  0.230  0.133  1.0
  O  O5  1  0.595  0.770  0.867  1.0
  O  O6  1  0.135  0.745  0.377  1.0
  O  O7  1  0.865  0.255  0.623  1.0
[/CIF]
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