The material structure described by KZr2(PO4)3 crystallizes in the trigonal R-3c space group. K(1) is bonded in a hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.571
_cell_length_b   9.571
_cell_length_c   9.571
_cell_angle_alpha   55.184
_cell_angle_beta   55.184
_cell_angle_gamma   55.184
_symmetry_Int_Tables_number   1
_cell_volume   550.565
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.650  0.650  0.650  1.0
  Zr  Zr3  1  0.850  0.850  0.850  1.0
  Zr  Zr4  1  0.350  0.350  0.350  1.0
  Zr  Zr5  1  0.150  0.150  0.150  1.0
  P  P6  1  0.037  0.463  0.750  1.0
  P  P7  1  0.463  0.750  0.037  1.0
  P  P8  1  0.750  0.037  0.463  1.0
  P  P9  1  0.963  0.537  0.250  1.0
  P  P10  1  0.537  0.250  0.963  1.0
  P  P11  1  0.250  0.963  0.537  1.0
  O  O12  1  0.922  0.070  0.295  1.0
  O  O13  1  0.070  0.295  0.922  1.0
  O  O14  1  0.295  0.922  0.070  1.0
  O  O15  1  0.430  0.578  0.205  1.0
  O  O16  1  0.578  0.205  0.430  1.0
  O  O17  1  0.205  0.430  0.578  1.0
  O  O18  1  0.078  0.930  0.705  1.0
  O  O19  1  0.930  0.705  0.078  1.0
  O  O20  1  0.705  0.078  0.930  1.0
  O  O21  1  0.570  0.422  0.795  1.0
  O  O22  1  0.422  0.795  0.570  1.0
  O  O23  1  0.795  0.570  0.422  1.0
  O  O24  1  0.742  0.867  0.489  1.0
  O  O25  1  0.867  0.489  0.742  1.0
  O  O26  1  0.489  0.742  0.867  1.0
  O  O27  1  0.633  0.758  0.011  1.0
  O  O28  1  0.758  0.011  0.633  1.0
  O  O29  1  0.011  0.633  0.758  1.0
  O  O30  1  0.258  0.133  0.511  1.0
  O  O31  1  0.133  0.511  0.258  1.0
  O  O32  1  0.511  0.258  0.133  1.0
  O  O33  1  0.367  0.242  0.989  1.0
  O  O34  1  0.242  0.989  0.367  1.0
  O  O35  1  0.989  0.367  0.242  1.0
[/CIF]
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The material structure described by KZr2(PO4)3 crystallizes in the trigonal R-3c space group. K(1) is bonded in a hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.571
_cell_length_b   9.571
_cell_length_c   9.571
_cell_angle_alpha   55.184
_cell_angle_beta   55.184
_cell_angle_gamma   55.184
_symmetry_Int_Tables_number   1
_cell_volume   550.565
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.650  0.650  0.650  1.0
  Zr  Zr3  1  0.850  0.850  0.850  1.0
  Zr  Zr4  1  0.350  0.350  0.350  1.0
  Zr  Zr5  1  0.150  0.150  0.150  1.0
  P  P6  1  0.037  0.463  0.750  1.0
  P  P7  1  0.463  0.750  0.037  1.0
  P  P8  1  0.750  0.037  0.463  1.0
  P  P9  1  0.963  0.537  0.250  1.0
  P  P10  1  0.537  0.250  0.963  1.0
  P  P11  1  0.250  0.963  0.537  1.0
  O  O12  1  0.922  0.070  0.295  1.0
  O  O13  1  0.070  0.295  0.922  1.0
  O  O14  1  0.295  0.922  0.070  1.0
  O  O15  1  0.430  0.578  0.205  1.0
  O  O16  1  0.578  0.205  0.430  1.0
  O  O17  1  0.205  0.430  0.578  1.0
  O  O18  1  0.078  0.930  0.705  1.0
  O  O19  1  0.930  0.705  0.078  1.0
  O  O20  1  0.705  0.078  0.930  1.0
  O  O21  1  0.570  0.422  0.795  1.0
  O  O22  1  0.422  0.795  0.570  1.0
  O  O23  1  0.795  0.570  0.422  1.0
  O  O24  1  0.742  0.867  0.489  1.0
  O  O25  1  0.867  0.489  0.742  1.0
  O  O26  1  0.489  0.742  0.867  1.0
  O  O27  1  0.633  0.758  0.011  1.0
  O  O28  1  0.758  0.011  0.633  1.0
  O  O29  1  0.011  0.633  0.758  1.0
  O  O30  1  0.258  0.133  0.511  1.0
  O  O31  1  0.133  0.511  0.258  1.0
  O  O32  1  0.511  0.258  0.133  1.0
  O  O33  1  0.367  0.242  0.989  1.0
  O  O34  1  0.242  0.989  0.367  1.0
  O  O35  1  0.989  0.367  0.242  1.0
[/CIF]
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