The compound described by Mg15B crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(3) and six equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(5) and four equivalent Mg(4) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(5), four equivalent Mg(3), and four equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), four equivalent Mg(4), and one B(1) atom. In the fifth Mg site, Mg(5) is bonded to three equivalent Mg(2), three equivalent Mg(3), and six equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six equivalent Mg(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg15B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.289
_cell_length_b   6.289
_cell_length_c   10.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   344.360
_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
  Mg  Mg0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.995  0.497  0.000  1.0
  Mg  Mg2  1  0.003  0.501  0.500  1.0
  Mg  Mg3  1  0.503  0.497  0.000  1.0
  Mg  Mg4  1  0.499  0.501  0.500  1.0
  Mg  Mg5  1  0.503  0.005  0.000  1.0
  Mg  Mg6  1  0.499  0.997  0.500  1.0
  Mg  Mg7  1  0.162  0.324  0.762  1.0
  Mg  Mg8  1  0.162  0.324  0.238  1.0
  Mg  Mg9  1  0.162  0.838  0.762  1.0
  Mg  Mg10  1  0.162  0.838  0.238  1.0
  Mg  Mg11  1  0.676  0.838  0.762  1.0
  Mg  Mg12  1  0.676  0.838  0.238  1.0
  Mg  Mg13  1  0.667  0.333  0.749  1.0
  Mg  Mg14  1  0.667  0.333  0.251  1.0
  B  B15  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Mg15B crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(3) and six equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(5) and four equivalent Mg(4) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(5), four equivalent Mg(3), and four equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), four equivalent Mg(4), and one B(1) atom. In the fifth Mg site, Mg(5) is bonded to three equivalent Mg(2), three equivalent Mg(3), and six equivalent Mg(4) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six equivalent Mg(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg15B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.289
_cell_length_b   6.289
_cell_length_c   10.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   344.360
_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
  Mg  Mg0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.995  0.497  0.000  1.0
  Mg  Mg2  1  0.003  0.501  0.500  1.0
  Mg  Mg3  1  0.503  0.497  0.000  1.0
  Mg  Mg4  1  0.499  0.501  0.500  1.0
  Mg  Mg5  1  0.503  0.005  0.000  1.0
  Mg  Mg6  1  0.499  0.997  0.500  1.0
  Mg  Mg7  1  0.162  0.324  0.762  1.0
  Mg  Mg8  1  0.162  0.324  0.238  1.0
  Mg  Mg9  1  0.162  0.838  0.762  1.0
  Mg  Mg10  1  0.162  0.838  0.238  1.0
  Mg  Mg11  1  0.676  0.838  0.762  1.0
  Mg  Mg12  1  0.676  0.838  0.238  1.0
  Mg  Mg13  1  0.667  0.333  0.749  1.0
  Mg  Mg14  1  0.667  0.333  0.251  1.0
  B  B15  1  0.000  0.000  0.000  1.0
[/CIF]
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