The compound described by Mg14NbB crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra, edges with two equivalent Nb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4) and four equivalent Mg(3) atoms. In the third Mg site, Mg(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent Nb(1) atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with four Mg(1,1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; and faces with four Mg(1,1)Mg10Nb2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Nb(1); and one B(1) atom. In the fifth 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 Nb(1), and one B(1) atom. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1); 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 Mg(1,1)Mg10Nb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(1,1)Mg10Nb2 cuboctahedra; and faces with three equivalent Nb(1)Mg12 cuboctahedra. Nb(1) is bonded to six Mg(1,1) and six Mg(3,3) atoms to form NbMg12 cuboctahedra that share corners with six equivalent Nb(1)Mg12 cuboctahedra; edges with six Mg(1,1)Mg10Nb2 cuboctahedra; faces with six Mg(1,1)Mg10Nb2 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_Mg14NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.210
_cell_length_b   6.210
_cell_length_c   9.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   330.757
_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  0.174  0.837  0.125  1.0
  Mg  Mg1  1  0.164  0.832  0.625  1.0
  Mg  Mg2  1  0.663  0.326  0.125  1.0
  Mg  Mg3  1  0.668  0.336  0.625  1.0
  Mg  Mg4  1  0.663  0.837  0.125  1.0
  Mg  Mg5  1  0.668  0.832  0.625  1.0
  Mg  Mg6  1  0.323  0.177  0.382  1.0
  Mg  Mg7  1  0.323  0.177  0.868  1.0
  Mg  Mg8  1  0.323  0.647  0.382  1.0
  Mg  Mg9  1  0.323  0.647  0.868  1.0
  Mg  Mg10  1  0.853  0.177  0.382  1.0
  Mg  Mg11  1  0.853  0.177  0.868  1.0
  Mg  Mg12  1  0.833  0.667  0.368  1.0
  Mg  Mg13  1  0.833  0.667  0.882  1.0
  Nb  Nb14  1  0.167  0.333  0.125  1.0
  B  B15  1  0.167  0.333  0.625  1.0
[/CIF]
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The compound described by Mg14NbB crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra, edges with two equivalent Nb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4) and four equivalent Mg(3) atoms. In the third Mg site, Mg(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent Nb(1) atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with four Mg(1,1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; and faces with four Mg(1,1)Mg10Nb2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Nb(1); and one B(1) atom. In the fifth 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 Nb(1), and one B(1) atom. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1); 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 Mg(1,1)Mg10Nb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(1,1)Mg10Nb2 cuboctahedra; and faces with three equivalent Nb(1)Mg12 cuboctahedra. Nb(1) is bonded to six Mg(1,1) and six Mg(3,3) atoms to form NbMg12 cuboctahedra that share corners with six equivalent Nb(1)Mg12 cuboctahedra; edges with six Mg(1,1)Mg10Nb2 cuboctahedra; faces with six Mg(1,1)Mg10Nb2 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_Mg14NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.210
_cell_length_b   6.210
_cell_length_c   9.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   330.757
_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  0.174  0.837  0.125  1.0
  Mg  Mg1  1  0.164  0.832  0.625  1.0
  Mg  Mg2  1  0.663  0.326  0.125  1.0
  Mg  Mg3  1  0.668  0.336  0.625  1.0
  Mg  Mg4  1  0.663  0.837  0.125  1.0
  Mg  Mg5  1  0.668  0.832  0.625  1.0
  Mg  Mg6  1  0.323  0.177  0.382  1.0
  Mg  Mg7  1  0.323  0.177  0.868  1.0
  Mg  Mg8  1  0.323  0.647  0.382  1.0
  Mg  Mg9  1  0.323  0.647  0.868  1.0
  Mg  Mg10  1  0.853  0.177  0.382  1.0
  Mg  Mg11  1  0.853  0.177  0.868  1.0
  Mg  Mg12  1  0.833  0.667  0.368  1.0
  Mg  Mg13  1  0.833  0.667  0.882  1.0
  Nb  Nb14  1  0.167  0.333  0.125  1.0
  B  B15  1  0.167  0.333  0.625  1.0
[/CIF]
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