The crystal structure described by Mg2Sb crystallizes in the hexagonal P-62m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); six Mg(1,1); and four equivalent Sb(1) atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mg9 cuboctahedra; corners with eighteen Mg(1,1)Mg8Sb4 cuboctahedra; edges with four equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with four equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(1)Mg8Sb4 cuboctahedra; faces with four equivalent Mg(2)Mg6Sb6 cuboctahedra; faces with eight Mg(1,1)Mg8Sb4 cuboctahedra; and faces with eight equivalent Sb(1)Mg9 cuboctahedra. In the second Mg site, Mg(1) is bonded to two equivalent Mg(2), six equivalent Mg(1), and four equivalent Sb(1) atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mg9 cuboctahedra; corners with eighteen equivalent Mg(1)Mg8Sb4 cuboctahedra; edges with four equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with four equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(1)Mg8Sb4 cuboctahedra; faces with four equivalent Mg(2)Mg6Sb6 cuboctahedra; faces with eight Mg(1,1)Mg8Sb4 cuboctahedra; and faces with eight equivalent Sb(1)Mg9 cuboctahedra. In the third Mg site, Mg(2) is bonded to six Mg(1,1) and six equivalent Sb(1) atoms to form distorted MgMg6Sb6 cuboctahedra that share corners with twelve equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with six equivalent Sb(1)Mg9 cuboctahedra; edges with twelve Mg(1,1)Mg8Sb4 cuboctahedra; faces with two equivalent Mg(2)Mg6Sb6 cuboctahedra; and faces with twelve Mg(1,1)Mg8Sb4 cuboctahedra. Sb(1) is bonded to three equivalent Mg(2) and six Mg(1,1) atoms to form distorted SbMg9 cuboctahedra that share corners with six equivalent Mg(2)Mg6Sb6 cuboctahedra; corners with six Mg(1,1)Mg8Sb4 cuboctahedra; corners with fifteen equivalent Sb(1)Mg9 cuboctahedra; edges with three equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with six Mg(1,1)Mg8Sb4 cuboctahedra; faces with five equivalent Sb(1)Mg9 cuboctahedra; and faces with twelve Mg(1,1)Mg8Sb4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   5.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.616
_cell_formula_units_Z   2
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  0.334  0.000  1.0
  Mg  Mg1  1  0.666  0.666  0.000  1.0
  Mg  Mg2  1  0.334  0.000  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Sb  Sb4  1  0.667  0.333  0.500  1.0
  Sb  Sb5  1  0.333  0.667  0.500  1.0
[/CIF]
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The crystal structure described by Mg2Sb crystallizes in the hexagonal P-62m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); six Mg(1,1); and four equivalent Sb(1) atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mg9 cuboctahedra; corners with eighteen Mg(1,1)Mg8Sb4 cuboctahedra; edges with four equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with four equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(1)Mg8Sb4 cuboctahedra; faces with four equivalent Mg(2)Mg6Sb6 cuboctahedra; faces with eight Mg(1,1)Mg8Sb4 cuboctahedra; and faces with eight equivalent Sb(1)Mg9 cuboctahedra. In the second Mg site, Mg(1) is bonded to two equivalent Mg(2), six equivalent Mg(1), and four equivalent Sb(1) atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mg9 cuboctahedra; corners with eighteen equivalent Mg(1)Mg8Sb4 cuboctahedra; edges with four equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with four equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(1)Mg8Sb4 cuboctahedra; faces with four equivalent Mg(2)Mg6Sb6 cuboctahedra; faces with eight Mg(1,1)Mg8Sb4 cuboctahedra; and faces with eight equivalent Sb(1)Mg9 cuboctahedra. In the third Mg site, Mg(2) is bonded to six Mg(1,1) and six equivalent Sb(1) atoms to form distorted MgMg6Sb6 cuboctahedra that share corners with twelve equivalent Sb(1)Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with six equivalent Sb(1)Mg9 cuboctahedra; edges with twelve Mg(1,1)Mg8Sb4 cuboctahedra; faces with two equivalent Mg(2)Mg6Sb6 cuboctahedra; and faces with twelve Mg(1,1)Mg8Sb4 cuboctahedra. Sb(1) is bonded to three equivalent Mg(2) and six Mg(1,1) atoms to form distorted SbMg9 cuboctahedra that share corners with six equivalent Mg(2)Mg6Sb6 cuboctahedra; corners with six Mg(1,1)Mg8Sb4 cuboctahedra; corners with fifteen equivalent Sb(1)Mg9 cuboctahedra; edges with three equivalent Mg(2)Mg6Sb6 cuboctahedra; edges with six Mg(1,1)Mg8Sb4 cuboctahedra; faces with five equivalent Sb(1)Mg9 cuboctahedra; and faces with twelve Mg(1,1)Mg8Sb4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   5.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.616
_cell_formula_units_Z   2
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  0.334  0.000  1.0
  Mg  Mg1  1  0.666  0.666  0.000  1.0
  Mg  Mg2  1  0.334  0.000  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Sb  Sb4  1  0.667  0.333  0.500  1.0
  Sb  Sb5  1  0.333  0.667  0.500  1.0
[/CIF]
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