The structure described by Mg5Sb crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to four equivalent Mg(2) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Sb(1) atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Sb3 cuboctahedra, corners with nine equivalent Sb(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Sb3 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Mg9Sb3 cuboctahedra. Sb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form SbMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Sb3 cuboctahedra, edges with six equivalent Sb(1)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg9Sb3 cuboctahedra. is represented by the CIF card [CIF]
data_Mg5Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.705
_cell_length_c   5.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   141.039
_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  0.661  0.000  1.0
  Mg  Mg1  1  0.661  0.000  0.000  1.0
  Mg  Mg2  1  0.339  0.339  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Sb  Sb5  1  0.000  0.000  0.500  1.0
[/CIF]
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The structure described by Mg5Sb crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to four equivalent Mg(2) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Sb(1) atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Sb3 cuboctahedra, corners with nine equivalent Sb(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Sb3 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Mg9Sb3 cuboctahedra. Sb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form SbMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Sb3 cuboctahedra, edges with six equivalent Sb(1)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg9Sb3 cuboctahedra. is represented by the CIF card [CIF]
data_Mg5Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.705
_cell_length_c   5.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   141.039
_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  0.661  0.000  1.0
  Mg  Mg1  1  0.661  0.000  0.000  1.0
  Mg  Mg2  1  0.339  0.339  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Sb  Sb5  1  0.000  0.000  0.500  1.0
[/CIF]
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