The compound described by BaMg6CO8 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 four equivalent Ba(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)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(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. 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 a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Ba(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. C(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), four equivalent Mg(3), and one C(1) atom to form OBaMg4C octahedra that share corners with six equivalent O(1)BaMg4C octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, and edges with four equivalent O(1)BaMg4C octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OBa2Mg4 octahedra that share corners with four equivalent O(3)Ba2Mg4 octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, edges with four equivalent O(1)BaMg4C octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Mg(2) and two equivalent Mg(3) atoms. is represented by the CIF file [CIF]
data_BaMg6CO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   4.656
_cell_length_c   4.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.888
_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  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.269  0.000  0.500  1.0
  Mg  Mg4  1  0.731  0.000  0.500  1.0
  Mg  Mg5  1  0.269  0.500  0.000  1.0
  Mg  Mg6  1  0.731  0.500  0.000  1.0
  C  C7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.287  0.000  0.000  1.0
  O  O9  1  0.713  0.000  0.000  1.0
  O  O10  1  0.253  0.500  0.500  1.0
  O  O11  1  0.747  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 compound described by BaMg6CO8 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 four equivalent Ba(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)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(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. 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 a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Ba(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. C(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), four equivalent Mg(3), and one C(1) atom to form OBaMg4C octahedra that share corners with six equivalent O(1)BaMg4C octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, and edges with four equivalent O(1)BaMg4C octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OBa2Mg4 octahedra that share corners with four equivalent O(3)Ba2Mg4 octahedra, edges with four equivalent O(3)Ba2Mg4 octahedra, edges with four equivalent O(1)BaMg4C octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Mg(2) and two equivalent Mg(3) atoms. is represented by the CIF file [CIF]
data_BaMg6CO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   4.656
_cell_length_c   4.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.888
_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  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.269  0.000  0.500  1.0
  Mg  Mg4  1  0.731  0.000  0.500  1.0
  Mg  Mg5  1  0.269  0.500  0.000  1.0
  Mg  Mg6  1  0.731  0.500  0.000  1.0
  C  C7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.287  0.000  0.000  1.0
  O  O9  1  0.713  0.000  0.000  1.0
  O  O10  1  0.253  0.500  0.500  1.0
  O  O11  1  0.747  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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