The compound described by Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to six equivalent P(1) atoms to form ZrP6 octahedra that share corners with twelve equivalent Cu(1)P4 tetrahedra, edges with six equivalent Zr(1)P6 octahedra, and edges with six equivalent Cu(1)P4 tetrahedra. Cu(1) is bonded to four equivalent P(1) atoms to form distorted CuP4 tetrahedra that share corners with six equivalent Zr(1)P6 octahedra, corners with six equivalent Cu(1)P4 tetrahedra, edges with three equivalent Zr(1)P6 octahedra, and edges with three equivalent Cu(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-55°. P(1) is bonded to three equivalent Zr(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Zr(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.797
_cell_length_b   3.797
_cell_length_c   6.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.825
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.667  0.333  0.361  1.0
  Cu  Cu2  1  0.333  0.667  0.639  1.0
  P  P3  1  0.667  0.333  0.748  1.0
  P  P4  1  0.333  0.667  0.252  1.0
[/CIF]
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The compound described by Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to six equivalent P(1) atoms to form ZrP6 octahedra that share corners with twelve equivalent Cu(1)P4 tetrahedra, edges with six equivalent Zr(1)P6 octahedra, and edges with six equivalent Cu(1)P4 tetrahedra. Cu(1) is bonded to four equivalent P(1) atoms to form distorted CuP4 tetrahedra that share corners with six equivalent Zr(1)P6 octahedra, corners with six equivalent Cu(1)P4 tetrahedra, edges with three equivalent Zr(1)P6 octahedra, and edges with three equivalent Cu(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-55°. P(1) is bonded to three equivalent Zr(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Zr(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.797
_cell_length_b   3.797
_cell_length_c   6.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.825
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.667  0.333  0.361  1.0
  Cu  Cu2  1  0.333  0.667  0.639  1.0
  P  P3  1  0.667  0.333  0.748  1.0
  P  P4  1  0.333  0.667  0.252  1.0
[/CIF]
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