The crystal structure described by KZrCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one K(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Zr(1), and one C(1) 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 distorted bent 150 degrees geometry to one K(1), one Zr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KZrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   5.863
_cell_length_c   10.051
_cell_angle_alpha   89.233
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.573
_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
  K  K0  1  0.549  0.747  0.782  1.0
  K  K1  1  0.049  0.253  0.218  1.0
  Zr  Zr2  1  0.224  0.222  0.652  1.0
  Zr  Zr3  1  0.724  0.778  0.348  1.0
  P  P4  1  0.730  0.271  0.550  1.0
  P  P5  1  0.230  0.729  0.450  1.0
  C  C6  1  0.269  0.278  0.906  1.0
  C  C7  1  0.769  0.722  0.094  1.0
  O  O8  1  0.793  0.695  0.974  1.0
  O  O9  1  0.259  0.074  0.845  1.0
  O  O10  1  0.251  0.448  0.815  1.0
  O  O11  1  0.915  0.232  0.640  1.0
  O  O12  1  0.543  0.229  0.636  1.0
  O  O13  1  0.238  0.896  0.568  1.0
  O  O14  1  0.731  0.520  0.495  1.0
  O  O15  1  0.231  0.480  0.505  1.0
  O  O16  1  0.738  0.104  0.432  1.0
  O  O17  1  0.043  0.771  0.364  1.0
  O  O18  1  0.415  0.768  0.360  1.0
  O  O19  1  0.751  0.552  0.185  1.0
  O  O20  1  0.759  0.926  0.155  1.0
  O  O21  1  0.293  0.305  0.026  1.0
[/CIF]
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The crystal structure described by KZrCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one K(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Zr(1), and one C(1) 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 distorted bent 150 degrees geometry to one K(1), one Zr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KZrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   5.863
_cell_length_c   10.051
_cell_angle_alpha   89.233
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.573
_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
  K  K0  1  0.549  0.747  0.782  1.0
  K  K1  1  0.049  0.253  0.218  1.0
  Zr  Zr2  1  0.224  0.222  0.652  1.0
  Zr  Zr3  1  0.724  0.778  0.348  1.0
  P  P4  1  0.730  0.271  0.550  1.0
  P  P5  1  0.230  0.729  0.450  1.0
  C  C6  1  0.269  0.278  0.906  1.0
  C  C7  1  0.769  0.722  0.094  1.0
  O  O8  1  0.793  0.695  0.974  1.0
  O  O9  1  0.259  0.074  0.845  1.0
  O  O10  1  0.251  0.448  0.815  1.0
  O  O11  1  0.915  0.232  0.640  1.0
  O  O12  1  0.543  0.229  0.636  1.0
  O  O13  1  0.238  0.896  0.568  1.0
  O  O14  1  0.731  0.520  0.495  1.0
  O  O15  1  0.231  0.480  0.505  1.0
  O  O16  1  0.738  0.104  0.432  1.0
  O  O17  1  0.043  0.771  0.364  1.0
  O  O18  1  0.415  0.768  0.360  1.0
  O  O19  1  0.751  0.552  0.185  1.0
  O  O20  1  0.759  0.926  0.155  1.0
  O  O21  1  0.293  0.305  0.026  1.0
[/CIF]
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