The compound described by Ba3MgMn2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. Mg(1) is bonded to six equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Mg(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgMn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.363
_cell_length_b   8.363
_cell_length_c   8.363
_cell_angle_alpha   40.758
_cell_angle_beta   40.758
_cell_angle_gamma   40.758
_symmetry_Int_Tables_number   1
_cell_volume   224.983
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.607  0.607  0.607  1.0
  Mn  Mn5  1  0.393  0.393  0.393  1.0
  O  O6  1  0.683  0.683  0.683  1.0
  O  O7  1  0.317  0.317  0.317  1.0
  O  O8  1  0.285  0.742  0.285  1.0
  O  O9  1  0.742  0.285  0.285  1.0
  O  O10  1  0.285  0.285  0.742  1.0
  O  O11  1  0.715  0.715  0.258  1.0
  O  O12  1  0.258  0.715  0.715  1.0
  O  O13  1  0.715  0.258  0.715  1.0
[/CIF]
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The compound described by Ba3MgMn2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. Mg(1) is bonded to six equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Mg(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgMn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.363
_cell_length_b   8.363
_cell_length_c   8.363
_cell_angle_alpha   40.758
_cell_angle_beta   40.758
_cell_angle_gamma   40.758
_symmetry_Int_Tables_number   1
_cell_volume   224.983
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.607  0.607  0.607  1.0
  Mn  Mn5  1  0.393  0.393  0.393  1.0
  O  O6  1  0.683  0.683  0.683  1.0
  O  O7  1  0.317  0.317  0.317  1.0
  O  O8  1  0.285  0.742  0.285  1.0
  O  O9  1  0.742  0.285  0.285  1.0
  O  O10  1  0.285  0.285  0.742  1.0
  O  O11  1  0.715  0.715  0.258  1.0
  O  O12  1  0.258  0.715  0.715  1.0
  O  O13  1  0.715  0.258  0.715  1.0
[/CIF]
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