The compound described by Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(2)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 two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with six equivalent O(1)Mg4Mn2 octahedra, edges with four equivalent O(1)Mg4Mn2 octahedra, and edges with eight equivalent O(2)Mg5Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Mg(1), four equivalent Mg(2), and one Mn(1) atom to form OMg5Mn octahedra that share corners with six equivalent O(2)Mg5Mn octahedra, edges with four equivalent O(2)Mg5Mn octahedra, and edges with eight equivalent O(1)Mg4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Mg3MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.327
_cell_length_b   4.327
_cell_length_c   5.302
_cell_angle_alpha   114.081
_cell_angle_beta   114.083
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.084
_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  0.750  0.250  0.500  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Mn  Mn3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.500  0.000  1.000  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.259  0.259  0.518  1.0
  O  O7  1  0.741  0.741  0.482  1.0
[/CIF]
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The compound described by Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(2)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 two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with six equivalent O(1)Mg4Mn2 octahedra, edges with four equivalent O(1)Mg4Mn2 octahedra, and edges with eight equivalent O(2)Mg5Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Mg(1), four equivalent Mg(2), and one Mn(1) atom to form OMg5Mn octahedra that share corners with six equivalent O(2)Mg5Mn octahedra, edges with four equivalent O(2)Mg5Mn octahedra, and edges with eight equivalent O(1)Mg4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Mg3MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.327
_cell_length_b   4.327
_cell_length_c   5.302
_cell_angle_alpha   114.081
_cell_angle_beta   114.083
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.084
_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  0.750  0.250  0.500  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Mn  Mn3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.500  0.000  1.000  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.259  0.259  0.518  1.0
  O  O7  1  0.741  0.741  0.482  1.0
[/CIF]
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