The material structure described by BaMg6BiO8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form BaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ba(1)O6 octahedra, corners with eight equivalent Mg(3)O5 square pyramids, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Ba(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Ba(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with five equivalent Mg(3)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 89-90°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted BiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, corners with eight equivalent Mg(3)O5 square pyramids, and edges with four equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Mg(1), and four equivalent Mg(3) atoms to form OBaMg5 octahedra that share corners with six equivalent O(1)BaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5Bi square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Bi(1) atom to form distorted OMg5Bi square pyramids that share corners with six equivalent O(2)Mg5Bi square pyramids, edges with four equivalent O(1)BaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)BaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5Bi square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.687
_cell_length_b   4.730
_cell_length_c   4.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.711
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.293  0.000  0.500  1.0
  Mg  Mg4  1  0.707  0.000  0.500  1.0
  Mg  Mg5  1  0.293  0.500  0.000  1.0
  Mg  Mg6  1  0.707  0.500  0.000  1.0
  Bi  Bi7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.288  0.000  0.000  1.0
  O  O9  1  0.712  0.000  0.000  1.0
  O  O10  1  0.291  0.500  0.500  1.0
  O  O11  1  0.709  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by BaMg6BiO8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form BaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ba(1)O6 octahedra, corners with eight equivalent Mg(3)O5 square pyramids, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Ba(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Ba(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with five equivalent Mg(3)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 89-90°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted BiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, corners with eight equivalent Mg(3)O5 square pyramids, and edges with four equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Mg(1), and four equivalent Mg(3) atoms to form OBaMg5 octahedra that share corners with six equivalent O(1)BaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5Bi square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Bi(1) atom to form distorted OMg5Bi square pyramids that share corners with six equivalent O(2)Mg5Bi square pyramids, edges with four equivalent O(1)BaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)BaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5Bi square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.687
_cell_length_b   4.730
_cell_length_c   4.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.711
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.293  0.000  0.500  1.0
  Mg  Mg4  1  0.707  0.000  0.500  1.0
  Mg  Mg5  1  0.293  0.500  0.000  1.0
  Mg  Mg6  1  0.707  0.500  0.000  1.0
  Bi  Bi7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.288  0.000  0.000  1.0
  O  O9  1  0.712  0.000  0.000  1.0
  O  O10  1  0.291  0.500  0.500  1.0
  O  O11  1  0.709  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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