The material described by Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent P(1) and three equivalent O(1) atoms to form ZrP3O3 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Zr(1)P3O3 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with nine equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Zr site, Zr(2) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)P3O3 octahedra, edges with six equivalent Zr(2)O6 octahedra, and edges with six equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles are 3°. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form OZr6 octahedra that share corners with three equivalent P(1)Zr6 octahedra, corners with three equivalent O(1)Zr6 octahedra, edges with three equivalent P(1)Zr6 octahedra, and edges with nine equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF file [CIF]
data_Zr3PO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.432
_cell_length_b   3.432
_cell_length_c   8.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   86.497
_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
  Zr  Zr0  1  0.667  0.333  0.302  1.0
  Zr  Zr1  1  0.333  0.667  0.698  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.667  0.333  0.859  1.0
  O  O5  1  0.333  0.667  0.141  1.0
[/CIF]
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The material described by Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent P(1) and three equivalent O(1) atoms to form ZrP3O3 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Zr(1)P3O3 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with nine equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Zr site, Zr(2) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)P3O3 octahedra, edges with six equivalent Zr(2)O6 octahedra, and edges with six equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles are 3°. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form OZr6 octahedra that share corners with three equivalent P(1)Zr6 octahedra, corners with three equivalent O(1)Zr6 octahedra, edges with three equivalent P(1)Zr6 octahedra, and edges with nine equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF file [CIF]
data_Zr3PO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.432
_cell_length_b   3.432
_cell_length_c   8.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   86.497
_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
  Zr  Zr0  1  0.667  0.333  0.302  1.0
  Zr  Zr1  1  0.333  0.667  0.698  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.667  0.333  0.859  1.0
  O  O5  1  0.333  0.667  0.141  1.0
[/CIF]
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