The material structure described by Mg2ZnP2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one P(2) and three equivalent P(1) atoms to form distorted MgP4 tetrahedra that share corners with six equivalent Mg(2)P6 octahedra, corners with six equivalent Mg(1)P4 tetrahedra, and edges with three equivalent Mg(2)P6 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second Mg site, Mg(2) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form MgP6 octahedra that share corners with six equivalent Mg(1)P4 tetrahedra, edges with six equivalent Mg(2)P6 octahedra, and edges with three equivalent Mg(1)P4 tetrahedra. Zn(1) is bonded in a 4-coordinate geometry to one P(1) and three equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(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 P site, P(2) is bonded to one Mg(1), three equivalent Mg(2), and three equivalent Zn(1) atoms to form distorted edge-sharing PMg4Zn3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Mg2ZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.014
_cell_length_c   6.544
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   91.313
_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  0.333  0.333  0.366  1.0
  Mg  Mg1  1  0.000  0.000  0.006  1.0
  Zn  Zn2  1  0.667  0.667  0.639  1.0
  P  P3  1  0.667  0.667  0.233  1.0
  P  P4  1  0.333  0.333  0.757  1.0
[/CIF]
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The material structure described by Mg2ZnP2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one P(2) and three equivalent P(1) atoms to form distorted MgP4 tetrahedra that share corners with six equivalent Mg(2)P6 octahedra, corners with six equivalent Mg(1)P4 tetrahedra, and edges with three equivalent Mg(2)P6 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second Mg site, Mg(2) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form MgP6 octahedra that share corners with six equivalent Mg(1)P4 tetrahedra, edges with six equivalent Mg(2)P6 octahedra, and edges with three equivalent Mg(1)P4 tetrahedra. Zn(1) is bonded in a 4-coordinate geometry to one P(1) and three equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(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 P site, P(2) is bonded to one Mg(1), three equivalent Mg(2), and three equivalent Zn(1) atoms to form distorted edge-sharing PMg4Zn3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Mg2ZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.014
_cell_length_c   6.544
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   91.313
_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  0.333  0.333  0.366  1.0
  Mg  Mg1  1  0.000  0.000  0.006  1.0
  Zn  Zn2  1  0.667  0.667  0.639  1.0
  P  P3  1  0.667  0.667  0.233  1.0
  P  P4  1  0.333  0.333  0.757  1.0
[/CIF]
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