The compound described by Mg2ZnSb2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to three equivalent Zn(1), one Sb(2), and three equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Sb(1) and three equivalent Sb(2) atoms to form edge-sharing MgSb6 octahedra. Zn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Zn(1) atom. In the second Sb site, Sb(2) is bonded to one Mg(1), three equivalent Mg(2), and three equivalent Zn(1) atoms to form distorted edge-sharing SbMg4Zn3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg2ZnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.437
_cell_length_b   4.437
_cell_length_c   7.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.886
_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  0.377  1.0
  Mg  Mg1  1  0.333  0.667  0.010  1.0
  Zn  Zn2  1  0.667  0.333  0.623  1.0
  Sb  Sb3  1  0.667  0.333  0.227  1.0
  Sb  Sb4  1  0.000  0.000  0.764  1.0
[/CIF]
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The compound described by Mg2ZnSb2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to three equivalent Zn(1), one Sb(2), and three equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Sb(1) and three equivalent Sb(2) atoms to form edge-sharing MgSb6 octahedra. Zn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Zn(1) atom. In the second Sb site, Sb(2) is bonded to one Mg(1), three equivalent Mg(2), and three equivalent Zn(1) atoms to form distorted edge-sharing SbMg4Zn3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg2ZnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.437
_cell_length_b   4.437
_cell_length_c   7.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.886
_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  0.377  1.0
  Mg  Mg1  1  0.333  0.667  0.010  1.0
  Zn  Zn2  1  0.667  0.333  0.623  1.0
  Sb  Sb3  1  0.667  0.333  0.227  1.0
  Sb  Sb4  1  0.000  0.000  0.764  1.0
[/CIF]
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