The material described by Mg23Ba6 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Mg(4), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to three equivalent Ba(1), three equivalent Mg(1), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of corner and face-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Ba6Mg23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.744
_cell_length_b   10.744
_cell_length_c   10.744
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   876.896
_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  0.789  0.211  0.789  1.0
  Ba  Ba1  1  0.789  0.789  0.211  1.0
  Ba  Ba2  1  0.789  0.211  0.211  1.0
  Ba  Ba3  1  0.211  0.211  0.789  1.0
  Ba  Ba4  1  0.211  0.789  0.789  1.0
  Ba  Ba5  1  0.211  0.789  0.211  1.0
  Mg  Mg6  1  0.377  0.869  0.377  1.0
  Mg  Mg7  1  0.823  0.823  0.823  1.0
  Mg  Mg8  1  0.000  0.000  0.500  1.0
  Mg  Mg9  1  0.500  0.500  0.500  1.0
  Mg  Mg10  1  0.177  0.468  0.177  1.0
  Mg  Mg11  1  0.177  0.177  0.468  1.0
  Mg  Mg12  1  0.823  0.823  0.532  1.0
  Mg  Mg13  1  0.377  0.377  0.869  1.0
  Mg  Mg14  1  0.623  0.623  0.623  1.0
  Mg  Mg15  1  0.500  0.000  0.000  1.0
  Mg  Mg16  1  0.869  0.377  0.377  1.0
  Mg  Mg17  1  0.131  0.623  0.623  1.0
  Mg  Mg18  1  0.177  0.177  0.177  1.0
  Mg  Mg19  1  0.823  0.532  0.823  1.0
  Mg  Mg20  1  0.532  0.823  0.823  1.0
  Mg  Mg21  1  0.500  0.000  0.500  1.0
  Mg  Mg22  1  0.377  0.377  0.377  1.0
  Mg  Mg23  1  0.623  0.131  0.623  1.0
  Mg  Mg24  1  0.623  0.623  0.131  1.0
  Mg  Mg25  1  0.500  0.500  0.000  1.0
  Mg  Mg26  1  0.468  0.177  0.177  1.0
  Mg  Mg27  1  0.000  0.500  0.000  1.0
  Mg  Mg28  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Mg23Ba6 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Mg(4), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to three equivalent Ba(1), three equivalent Mg(1), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of corner and face-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Ba6Mg23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.744
_cell_length_b   10.744
_cell_length_c   10.744
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   876.896
_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  0.789  0.211  0.789  1.0
  Ba  Ba1  1  0.789  0.789  0.211  1.0
  Ba  Ba2  1  0.789  0.211  0.211  1.0
  Ba  Ba3  1  0.211  0.211  0.789  1.0
  Ba  Ba4  1  0.211  0.789  0.789  1.0
  Ba  Ba5  1  0.211  0.789  0.211  1.0
  Mg  Mg6  1  0.377  0.869  0.377  1.0
  Mg  Mg7  1  0.823  0.823  0.823  1.0
  Mg  Mg8  1  0.000  0.000  0.500  1.0
  Mg  Mg9  1  0.500  0.500  0.500  1.0
  Mg  Mg10  1  0.177  0.468  0.177  1.0
  Mg  Mg11  1  0.177  0.177  0.468  1.0
  Mg  Mg12  1  0.823  0.823  0.532  1.0
  Mg  Mg13  1  0.377  0.377  0.869  1.0
  Mg  Mg14  1  0.623  0.623  0.623  1.0
  Mg  Mg15  1  0.500  0.000  0.000  1.0
  Mg  Mg16  1  0.869  0.377  0.377  1.0
  Mg  Mg17  1  0.131  0.623  0.623  1.0
  Mg  Mg18  1  0.177  0.177  0.177  1.0
  Mg  Mg19  1  0.823  0.532  0.823  1.0
  Mg  Mg20  1  0.532  0.823  0.823  1.0
  Mg  Mg21  1  0.500  0.000  0.500  1.0
  Mg  Mg22  1  0.377  0.377  0.377  1.0
  Mg  Mg23  1  0.623  0.131  0.623  1.0
  Mg  Mg24  1  0.623  0.623  0.131  1.0
  Mg  Mg25  1  0.500  0.500  0.000  1.0
  Mg  Mg26  1  0.468  0.177  0.177  1.0
  Mg  Mg27  1  0.000  0.500  0.000  1.0
  Mg  Mg28  1  0.000  0.500  0.500  1.0
[/CIF]
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