The material structure described by Mg14GaB crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(4) and four Mg(3,3) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)Mg10GaB cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with ten Mg(3,3)Mg10GaB cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Ga(1); and one B(1) atom to form distorted MgMg10GaB cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10GaB cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four Mg(3,3)Mg10GaB cuboctahedra;  a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Ga(1), and one B(1) atom to form distorted MgMg10GaB cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10GaB cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(3)Mg10GaB cuboctahedra;  a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. 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; corners with twelve Mg(3,3)Mg10GaB cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(3,3)Mg10GaB cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with three equivalent Ga(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. Ga(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form GaMg12 cuboctahedra that share corners with six equivalent Ga(1)Mg12 cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with twelve Mg(3,3)Mg10GaB cuboctahedra; faces with six equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with six Mg(3,3)Mg10GaB 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 Crystallographic Information File (CIF) [CIF]
data_Mg14GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   10.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   336.440
_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  0.165  0.832  0.125  1.0
  Mg  Mg1  1  0.168  0.834  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.666  0.332  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.666  0.834  0.625  1.0
  Mg  Mg6  1  0.329  0.171  0.369  1.0
  Mg  Mg7  1  0.329  0.171  0.881  1.0
  Mg  Mg8  1  0.329  0.657  0.369  1.0
  Mg  Mg9  1  0.329  0.657  0.881  1.0
  Mg  Mg10  1  0.843  0.171  0.369  1.0
  Mg  Mg11  1  0.843  0.171  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.376  1.0
  Mg  Mg13  1  0.833  0.667  0.874  1.0
  Ga  Ga14  1  0.167  0.333  0.625  1.0
  B  B15  1  0.167  0.333  0.125  1.0
[/CIF]
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The material structure described by Mg14GaB crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(4) and four Mg(3,3) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)Mg10GaB cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with ten Mg(3,3)Mg10GaB cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Ga(1); and one B(1) atom to form distorted MgMg10GaB cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10GaB cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four Mg(3,3)Mg10GaB cuboctahedra;  a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Ga(1), and one B(1) atom to form distorted MgMg10GaB cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10GaB cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(3)Mg10GaB cuboctahedra;  a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. 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; corners with twelve Mg(3,3)Mg10GaB cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(3,3)Mg10GaB cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with three equivalent Ga(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10GaB cuboctahedra. Ga(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form GaMg12 cuboctahedra that share corners with six equivalent Ga(1)Mg12 cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with twelve Mg(3,3)Mg10GaB cuboctahedra; faces with six equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with six Mg(3,3)Mg10GaB 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 Crystallographic Information File (CIF) [CIF]
data_Mg14GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   10.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   336.440
_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  0.165  0.832  0.125  1.0
  Mg  Mg1  1  0.168  0.834  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.666  0.332  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.666  0.834  0.625  1.0
  Mg  Mg6  1  0.329  0.171  0.369  1.0
  Mg  Mg7  1  0.329  0.171  0.881  1.0
  Mg  Mg8  1  0.329  0.657  0.369  1.0
  Mg  Mg9  1  0.329  0.657  0.881  1.0
  Mg  Mg10  1  0.843  0.171  0.369  1.0
  Mg  Mg11  1  0.843  0.171  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.376  1.0
  Mg  Mg13  1  0.833  0.667  0.874  1.0
  Ga  Ga14  1  0.167  0.333  0.625  1.0
  B  B15  1  0.167  0.333  0.125  1.0
[/CIF]
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