The structure described by ZrCP2O6 crystallizes in the monoclinic P2_1 space group. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent P(1)CO3 tetrahedra and corners with three equivalent P(2)CO3 tetrahedra. C(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form PCO3 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one P(2)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second P site, P(2) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one P(1)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ZrP2CO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   5.144
_cell_length_c   7.691
_cell_angle_alpha   76.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.791
_cell_formula_units_Z   2
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  0.199  0.706  0.770  1.0
  Zr  Zr1  1  0.699  0.294  0.230  1.0
  P  P2  1  0.959  0.251  0.605  1.0
  P  P3  1  0.459  0.749  0.395  1.0
  P  P4  1  0.872  0.893  0.989  1.0
  P  P5  1  0.372  0.107  0.011  1.0
  C  C6  1  0.827  0.077  0.771  1.0
  C  C7  1  0.327  0.923  0.229  1.0
  O  O8  1  0.873  0.091  0.112  1.0
  O  O9  1  0.373  0.909  0.888  1.0
  O  O10  1  0.042  0.782  0.969  1.0
  O  O11  1  0.542  0.218  0.031  1.0
  O  O12  1  0.753  0.664  0.058  1.0
  O  O13  1  0.253  0.336  0.942  1.0
  O  O14  1  0.102  0.059  0.603  1.0
  O  O15  1  0.602  0.941  0.397  1.0
  O  O16  1  0.017  0.505  0.659  1.0
  O  O17  1  0.517  0.495  0.341  1.0
  O  O18  1  0.869  0.324  0.425  1.0
  O  O19  1  0.369  0.676  0.575  1.0
[/CIF]
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The structure described by ZrCP2O6 crystallizes in the monoclinic P2_1 space group. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent P(1)CO3 tetrahedra and corners with three equivalent P(2)CO3 tetrahedra. C(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form PCO3 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one P(2)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second P site, P(2) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one P(1)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ZrP2CO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   5.144
_cell_length_c   7.691
_cell_angle_alpha   76.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.791
_cell_formula_units_Z   2
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  0.199  0.706  0.770  1.0
  Zr  Zr1  1  0.699  0.294  0.230  1.0
  P  P2  1  0.959  0.251  0.605  1.0
  P  P3  1  0.459  0.749  0.395  1.0
  P  P4  1  0.872  0.893  0.989  1.0
  P  P5  1  0.372  0.107  0.011  1.0
  C  C6  1  0.827  0.077  0.771  1.0
  C  C7  1  0.327  0.923  0.229  1.0
  O  O8  1  0.873  0.091  0.112  1.0
  O  O9  1  0.373  0.909  0.888  1.0
  O  O10  1  0.042  0.782  0.969  1.0
  O  O11  1  0.542  0.218  0.031  1.0
  O  O12  1  0.753  0.664  0.058  1.0
  O  O13  1  0.253  0.336  0.942  1.0
  O  O14  1  0.102  0.059  0.603  1.0
  O  O15  1  0.602  0.941  0.397  1.0
  O  O16  1  0.017  0.505  0.659  1.0
  O  O17  1  0.517  0.495  0.341  1.0
  O  O18  1  0.869  0.324  0.425  1.0
  O  O19  1  0.369  0.676  0.575  1.0
[/CIF]
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