The crystal structure described by MgBi crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Bi(1), two equivalent Bi(2), and three equivalent Bi(3) atoms to form a mixture of distorted face and corner-sharing MgMg5Bi7 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), and three equivalent Bi(2) atoms. In the second Bi site, Bi(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Bi(3), two equivalent Bi(2), and three equivalent Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   6.659
_cell_length_c   7.836
_cell_angle_alpha   77.777
_cell_angle_beta   77.777
_cell_angle_gamma   29.303
_symmetry_Int_Tables_number   1
_cell_volume   165.929
_cell_formula_units_Z   3
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  0.003  0.003  0.996  1.0
  Mg  Mg1  1  0.949  0.949  0.618  1.0
  Mg  Mg2  1  0.661  0.661  0.669  1.0
  Bi  Bi3  1  0.594  0.594  0.301  1.0
  Bi  Bi4  1  0.336  0.336  0.345  1.0
  Bi  Bi5  1  0.291  0.291  0.904  1.0
[/CIF]
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The crystal structure described by MgBi crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Bi(1), two equivalent Bi(2), and three equivalent Bi(3) atoms to form a mixture of distorted face and corner-sharing MgMg5Bi7 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), and three equivalent Bi(2) atoms. In the second Bi site, Bi(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Bi(3), two equivalent Bi(2), and three equivalent Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   6.659
_cell_length_c   7.836
_cell_angle_alpha   77.777
_cell_angle_beta   77.777
_cell_angle_gamma   29.303
_symmetry_Int_Tables_number   1
_cell_volume   165.929
_cell_formula_units_Z   3
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  0.003  0.003  0.996  1.0
  Mg  Mg1  1  0.949  0.949  0.618  1.0
  Mg  Mg2  1  0.661  0.661  0.669  1.0
  Bi  Bi3  1  0.594  0.594  0.301  1.0
  Bi  Bi4  1  0.336  0.336  0.345  1.0
  Bi  Bi5  1  0.291  0.291  0.904  1.0
[/CIF]
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