The material structure described by Ba2Mg(CoO3)2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Mg(1) and six equivalent O(1) atoms to form distorted BaMg2O6 hexagonal bipyramids that share corners with eight equivalent Ba(1)Mg2O6 hexagonal bipyramids, edges with six equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with six equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Mg(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_Ba2Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   5.832
_cell_length_c   5.521
_cell_angle_alpha   90.074
_cell_angle_beta   89.846
_cell_angle_gamma   120.010
_symmetry_Int_Tables_number   1
_cell_volume   162.654
_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  0.667  0.334  1.000  1.0
  Ba  Ba1  1  0.333  0.667  0.501  1.0
  Mg  Mg2  1  0.667  0.333  0.500  1.0
  Co  Co3  1  0.000  1.000  0.234  1.0
  Co  Co4  1  1.000  0.000  0.766  1.0
  O  O5  1  0.700  0.850  0.000  1.0
  O  O6  1  0.848  0.152  0.501  1.0
  O  O7  1  0.150  0.850  0.999  1.0
  O  O8  1  0.150  0.300  1.000  1.0
  O  O9  1  0.848  0.695  0.500  1.0
  O  O10  1  0.304  0.152  0.499  1.0
[/CIF]
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The material structure described by Ba2Mg(CoO3)2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Mg(1) and six equivalent O(1) atoms to form distorted BaMg2O6 hexagonal bipyramids that share corners with eight equivalent Ba(1)Mg2O6 hexagonal bipyramids, edges with six equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with six equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Mg(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, edges with three equivalent Ba(1)Mg2O6 hexagonal bipyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_Ba2Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   5.832
_cell_length_c   5.521
_cell_angle_alpha   90.074
_cell_angle_beta   89.846
_cell_angle_gamma   120.010
_symmetry_Int_Tables_number   1
_cell_volume   162.654
_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  0.667  0.334  1.000  1.0
  Ba  Ba1  1  0.333  0.667  0.501  1.0
  Mg  Mg2  1  0.667  0.333  0.500  1.0
  Co  Co3  1  0.000  1.000  0.234  1.0
  Co  Co4  1  1.000  0.000  0.766  1.0
  O  O5  1  0.700  0.850  0.000  1.0
  O  O6  1  0.848  0.152  0.501  1.0
  O  O7  1  0.150  0.850  0.999  1.0
  O  O8  1  0.150  0.300  1.000  1.0
  O  O9  1  0.848  0.695  0.500  1.0
  O  O10  1  0.304  0.152  0.499  1.0
[/CIF]
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