The material described by Mg3BiSb crystallizes in the trigonal P3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form MgBi3Sb3 octahedra that share corners with six equivalent Mg(3)Bi3Sb tetrahedra, corners with six equivalent Mg(2)BiSb3 tetrahedra, edges with six equivalent Mg(1)Bi3Sb3 octahedra, edges with three equivalent Mg(3)Bi3Sb tetrahedra, and edges with three equivalent Mg(2)BiSb3 tetrahedra. In the second Mg site, Mg(2) is bonded to one Bi(1) and three equivalent Sb(1) atoms to form distorted MgBiSb3 tetrahedra that share corners with six equivalent Mg(1)Bi3Sb3 octahedra, corners with six equivalent Mg(2)BiSb3 tetrahedra, edges with three equivalent Mg(1)Bi3Sb3 octahedra, and edges with three equivalent Mg(3)Bi3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 10-58°. In the third Mg site, Mg(3) is bonded to three equivalent Bi(1) and one Sb(1) atom to form MgBi3Sb tetrahedra that share corners with six equivalent Mg(1)Bi3Sb3 octahedra, corners with six equivalent Mg(3)Bi3Sb tetrahedra, edges with three equivalent Mg(1)Bi3Sb3 octahedra, and edges with three equivalent Mg(2)BiSb3 tetrahedra. The corner-sharing octahedral tilt angles range from 9-59°. Bi(1) is bonded to one Mg(2), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted BiMg7 pentagonal bipyramids that share corners with three equivalent Sb(1)Mg7 pentagonal bipyramids, edges with six equivalent Bi(1)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(1)Mg7 pentagonal bipyramids. Sb(1) is bonded to one Mg(3), three equivalent Mg(1), and three equivalent Mg(2) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Bi(1)Mg7 pentagonal bipyramids, edges with six equivalent Bi(1)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(1)Mg7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.664
_cell_length_b   4.664
_cell_length_c   7.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.679
_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  0.000  0.004  1.0
  Mg  Mg1  1  0.333  0.667  0.365  1.0
  Mg  Mg2  1  0.667  0.333  0.626  1.0
  Bi  Bi3  1  0.333  0.667  0.780  1.0
  Sb  Sb4  1  0.667  0.333  0.225  1.0
[/CIF]
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The material described by Mg3BiSb crystallizes in the trigonal P3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form MgBi3Sb3 octahedra that share corners with six equivalent Mg(3)Bi3Sb tetrahedra, corners with six equivalent Mg(2)BiSb3 tetrahedra, edges with six equivalent Mg(1)Bi3Sb3 octahedra, edges with three equivalent Mg(3)Bi3Sb tetrahedra, and edges with three equivalent Mg(2)BiSb3 tetrahedra. In the second Mg site, Mg(2) is bonded to one Bi(1) and three equivalent Sb(1) atoms to form distorted MgBiSb3 tetrahedra that share corners with six equivalent Mg(1)Bi3Sb3 octahedra, corners with six equivalent Mg(2)BiSb3 tetrahedra, edges with three equivalent Mg(1)Bi3Sb3 octahedra, and edges with three equivalent Mg(3)Bi3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 10-58°. In the third Mg site, Mg(3) is bonded to three equivalent Bi(1) and one Sb(1) atom to form MgBi3Sb tetrahedra that share corners with six equivalent Mg(1)Bi3Sb3 octahedra, corners with six equivalent Mg(3)Bi3Sb tetrahedra, edges with three equivalent Mg(1)Bi3Sb3 octahedra, and edges with three equivalent Mg(2)BiSb3 tetrahedra. The corner-sharing octahedral tilt angles range from 9-59°. Bi(1) is bonded to one Mg(2), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted BiMg7 pentagonal bipyramids that share corners with three equivalent Sb(1)Mg7 pentagonal bipyramids, edges with six equivalent Bi(1)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(1)Mg7 pentagonal bipyramids. Sb(1) is bonded to one Mg(3), three equivalent Mg(1), and three equivalent Mg(2) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Bi(1)Mg7 pentagonal bipyramids, edges with six equivalent Bi(1)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(1)Mg7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.664
_cell_length_b   4.664
_cell_length_c   7.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.679
_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  0.000  0.004  1.0
  Mg  Mg1  1  0.333  0.667  0.365  1.0
  Mg  Mg2  1  0.667  0.333  0.626  1.0
  Bi  Bi3  1  0.333  0.667  0.780  1.0
  Sb  Sb4  1  0.667  0.333  0.225  1.0
[/CIF]
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