The material described by La3MgBi5 crystallizes in the hexagonal P6_3/mcm space group. Mg(1) is bonded to six equivalent Bi(1) atoms to form face-sharing MgBi6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent Bi(2) and five equivalent Bi(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Mg(1) and five equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing BiLa5Mg2 pentagonal bipyramids. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Bi(2) atoms. is represented by the CIF file [CIF]
data_La3MgBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.867
_cell_length_b   9.867
_cell_length_c   6.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   557.467
_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
  La  La0  1  0.380  0.000  0.750  1.0
  La  La1  1  0.620  0.620  0.750  1.0
  La  La2  1  0.000  0.380  0.750  1.0
  La  La3  1  0.620  0.000  0.250  1.0
  La  La4  1  0.380  0.380  0.250  1.0
  La  La5  1  0.000  0.620  0.250  1.0
  Mg  Mg6  1  0.000  0.000  0.000  1.0
  Mg  Mg7  1  0.000  0.000  0.500  1.0
  Bi  Bi8  1  0.266  0.000  0.250  1.0
  Bi  Bi9  1  0.667  0.333  0.000  1.0
  Bi  Bi10  1  0.734  0.734  0.250  1.0
  Bi  Bi11  1  0.000  0.734  0.750  1.0
  Bi  Bi12  1  0.000  0.266  0.250  1.0
  Bi  Bi13  1  0.333  0.667  0.500  1.0
  Bi  Bi14  1  0.667  0.333  0.500  1.0
  Bi  Bi15  1  0.734  0.000  0.750  1.0
  Bi  Bi16  1  0.266  0.266  0.750  1.0
  Bi  Bi17  1  0.333  0.667  0.000  1.0
[/CIF]
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The material described by La3MgBi5 crystallizes in the hexagonal P6_3/mcm space group. Mg(1) is bonded to six equivalent Bi(1) atoms to form face-sharing MgBi6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent Bi(2) and five equivalent Bi(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Mg(1) and five equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing BiLa5Mg2 pentagonal bipyramids. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Bi(2) atoms. is represented by the CIF file [CIF]
data_La3MgBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.867
_cell_length_b   9.867
_cell_length_c   6.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   557.467
_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
  La  La0  1  0.380  0.000  0.750  1.0
  La  La1  1  0.620  0.620  0.750  1.0
  La  La2  1  0.000  0.380  0.750  1.0
  La  La3  1  0.620  0.000  0.250  1.0
  La  La4  1  0.380  0.380  0.250  1.0
  La  La5  1  0.000  0.620  0.250  1.0
  Mg  Mg6  1  0.000  0.000  0.000  1.0
  Mg  Mg7  1  0.000  0.000  0.500  1.0
  Bi  Bi8  1  0.266  0.000  0.250  1.0
  Bi  Bi9  1  0.667  0.333  0.000  1.0
  Bi  Bi10  1  0.734  0.734  0.250  1.0
  Bi  Bi11  1  0.000  0.734  0.750  1.0
  Bi  Bi12  1  0.000  0.266  0.250  1.0
  Bi  Bi13  1  0.333  0.667  0.500  1.0
  Bi  Bi14  1  0.667  0.333  0.500  1.0
  Bi  Bi15  1  0.734  0.000  0.750  1.0
  Bi  Bi16  1  0.266  0.266  0.750  1.0
  Bi  Bi17  1  0.333  0.667  0.000  1.0
[/CIF]
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