The material described by Zn3P2 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(3) atoms. In the third Zn site, Zn(3) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the second P site, P(1) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the third P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. is represented by the CIF card [CIF]
data_Zn3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.036
_cell_length_b   8.036
_cell_length_c   11.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   731.082
_cell_formula_units_Z   8
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
  Zn  Zn0  1  0.250  0.968  0.856  1.0
  Zn  Zn1  1  0.532  0.250  0.356  1.0
  Zn  Zn2  1  0.968  0.250  0.356  1.0
  Zn  Zn3  1  0.750  0.032  0.144  1.0
  Zn  Zn4  1  0.750  0.468  0.144  1.0
  Zn  Zn5  1  0.250  0.532  0.856  1.0
  Zn  Zn6  1  0.468  0.750  0.644  1.0
  Zn  Zn7  1  0.032  0.750  0.644  1.0
  Zn  Zn8  1  0.250  0.033  0.135  1.0
  Zn  Zn9  1  0.467  0.250  0.635  1.0
  Zn  Zn10  1  0.033  0.250  0.635  1.0
  Zn  Zn11  1  0.750  0.967  0.865  1.0
  Zn  Zn12  1  0.750  0.533  0.865  1.0
  Zn  Zn13  1  0.250  0.467  0.135  1.0
  Zn  Zn14  1  0.533  0.750  0.365  1.0
  Zn  Zn15  1  0.967  0.750  0.365  1.0
  Zn  Zn16  1  0.250  0.997  0.398  1.0
  Zn  Zn17  1  0.503  0.250  0.898  1.0
  Zn  Zn18  1  0.997  0.250  0.898  1.0
  Zn  Zn19  1  0.750  0.003  0.602  1.0
  Zn  Zn20  1  0.750  0.497  0.602  1.0
  Zn  Zn21  1  0.250  0.503  0.398  1.0
  Zn  Zn22  1  0.497  0.750  0.102  1.0
  Zn  Zn23  1  0.003  0.750  0.102  1.0
  P  P24  1  0.250  0.750  0.996  1.0
  P  P25  1  0.750  0.250  0.496  1.0
  P  P26  1  0.750  0.250  0.004  1.0
  P  P27  1  0.250  0.750  0.504  1.0
  P  P28  1  0.250  0.250  0.996  1.0
  P  P29  1  0.250  0.250  0.496  1.0
  P  P30  1  0.750  0.750  0.004  1.0
  P  P31  1  0.750  0.750  0.504  1.0
  P  P32  1  0.504  0.004  0.750  1.0
  P  P33  1  0.496  0.504  0.250  1.0
  P  P34  1  0.004  0.996  0.250  1.0
  P  P35  1  0.996  0.496  0.750  1.0
  P  P36  1  0.496  0.996  0.250  1.0
  P  P37  1  0.504  0.496  0.750  1.0
  P  P38  1  0.996  0.004  0.750  1.0
  P  P39  1  0.004  0.504  0.250  1.0
[/CIF]
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The material described by Zn3P2 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(3) atoms. In the third Zn site, Zn(3) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the second P site, P(1) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the third P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. is represented by the CIF card [CIF]
data_Zn3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.036
_cell_length_b   8.036
_cell_length_c   11.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   731.082
_cell_formula_units_Z   8
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
  Zn  Zn0  1  0.250  0.968  0.856  1.0
  Zn  Zn1  1  0.532  0.250  0.356  1.0
  Zn  Zn2  1  0.968  0.250  0.356  1.0
  Zn  Zn3  1  0.750  0.032  0.144  1.0
  Zn  Zn4  1  0.750  0.468  0.144  1.0
  Zn  Zn5  1  0.250  0.532  0.856  1.0
  Zn  Zn6  1  0.468  0.750  0.644  1.0
  Zn  Zn7  1  0.032  0.750  0.644  1.0
  Zn  Zn8  1  0.250  0.033  0.135  1.0
  Zn  Zn9  1  0.467  0.250  0.635  1.0
  Zn  Zn10  1  0.033  0.250  0.635  1.0
  Zn  Zn11  1  0.750  0.967  0.865  1.0
  Zn  Zn12  1  0.750  0.533  0.865  1.0
  Zn  Zn13  1  0.250  0.467  0.135  1.0
  Zn  Zn14  1  0.533  0.750  0.365  1.0
  Zn  Zn15  1  0.967  0.750  0.365  1.0
  Zn  Zn16  1  0.250  0.997  0.398  1.0
  Zn  Zn17  1  0.503  0.250  0.898  1.0
  Zn  Zn18  1  0.997  0.250  0.898  1.0
  Zn  Zn19  1  0.750  0.003  0.602  1.0
  Zn  Zn20  1  0.750  0.497  0.602  1.0
  Zn  Zn21  1  0.250  0.503  0.398  1.0
  Zn  Zn22  1  0.497  0.750  0.102  1.0
  Zn  Zn23  1  0.003  0.750  0.102  1.0
  P  P24  1  0.250  0.750  0.996  1.0
  P  P25  1  0.750  0.250  0.496  1.0
  P  P26  1  0.750  0.250  0.004  1.0
  P  P27  1  0.250  0.750  0.504  1.0
  P  P28  1  0.250  0.250  0.996  1.0
  P  P29  1  0.250  0.250  0.496  1.0
  P  P30  1  0.750  0.750  0.004  1.0
  P  P31  1  0.750  0.750  0.504  1.0
  P  P32  1  0.504  0.004  0.750  1.0
  P  P33  1  0.496  0.504  0.250  1.0
  P  P34  1  0.004  0.996  0.250  1.0
  P  P35  1  0.996  0.496  0.750  1.0
  P  P36  1  0.496  0.996  0.250  1.0
  P  P37  1  0.504  0.496  0.750  1.0
  P  P38  1  0.996  0.004  0.750  1.0
  P  P39  1  0.004  0.504  0.250  1.0
[/CIF]
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