The material described by Mg14MoB crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(4) and four Mg(3,3) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Mo(1); and one B(1) atom. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one B(1) atom. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Mo2 cuboctahedra, and faces with three equivalent Mo(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Mo2 cuboctahedra, faces with six equivalent Mg(1)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six Mg(3,3) atoms. is represented by the CIF card [CIF]
data_Mg14BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.188
_cell_length_b   6.188
_cell_length_c   9.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.042
_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  0.171  0.835  0.125  1.0
  Mg  Mg1  1  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.665  0.329  0.125  1.0
  Mg  Mg3  1  0.667  0.335  0.625  1.0
  Mg  Mg4  1  0.665  0.835  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.323  0.177  0.378  1.0
  Mg  Mg7  1  0.323  0.177  0.872  1.0
  Mg  Mg8  1  0.323  0.646  0.378  1.0
  Mg  Mg9  1  0.323  0.646  0.872  1.0
  Mg  Mg10  1  0.854  0.177  0.378  1.0
  Mg  Mg11  1  0.854  0.177  0.872  1.0
  Mg  Mg12  1  0.833  0.667  0.371  1.0
  Mg  Mg13  1  0.833  0.667  0.879  1.0
  B  B14  1  0.167  0.333  0.625  1.0
  Mo  Mo15  1  0.167  0.333  0.125  1.0
[/CIF]
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The material described by Mg14MoB crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(4) and four Mg(3,3) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Mo(1); and one B(1) atom. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one B(1) atom. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Mo2 cuboctahedra, and faces with three equivalent Mo(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Mo2 cuboctahedra, faces with six equivalent Mg(1)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six Mg(3,3) atoms. is represented by the CIF card [CIF]
data_Mg14BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.188
_cell_length_b   6.188
_cell_length_c   9.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.042
_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  0.171  0.835  0.125  1.0
  Mg  Mg1  1  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.665  0.329  0.125  1.0
  Mg  Mg3  1  0.667  0.335  0.625  1.0
  Mg  Mg4  1  0.665  0.835  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.323  0.177  0.378  1.0
  Mg  Mg7  1  0.323  0.177  0.872  1.0
  Mg  Mg8  1  0.323  0.646  0.378  1.0
  Mg  Mg9  1  0.323  0.646  0.872  1.0
  Mg  Mg10  1  0.854  0.177  0.378  1.0
  Mg  Mg11  1  0.854  0.177  0.872  1.0
  Mg  Mg12  1  0.833  0.667  0.371  1.0
  Mg  Mg13  1  0.833  0.667  0.879  1.0
  B  B14  1  0.167  0.333  0.625  1.0
  Mo  Mo15  1  0.167  0.333  0.125  1.0
[/CIF]
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