The material described by KZr2(AsO4)3 crystallizes in the trigonal R-3c space group. K(1) is bonded in a hexagonal planar geometry to six equivalent O(2) 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 As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Zr(1), and one As(1) atom. is represented by the CIF card [CIF]
data_KZr2(AsO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.880
_cell_length_b   9.880
_cell_length_c   9.880
_cell_angle_alpha   55.849
_cell_angle_beta   55.849
_cell_angle_gamma   55.849
_symmetry_Int_Tables_number   1
_cell_volume   616.316
_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  0.648  0.648  0.648  1.0
  Zr  Zr3  1  0.852  0.852  0.852  1.0
  Zr  Zr4  1  0.352  0.352  0.352  1.0
  Zr  Zr5  1  0.148  0.148  0.148  1.0
  As  As6  1  0.466  0.034  0.750  1.0
  As  As7  1  0.034  0.750  0.466  1.0
  As  As8  1  0.750  0.466  0.034  1.0
  As  As9  1  0.534  0.966  0.250  1.0
  As  As10  1  0.966  0.250  0.534  1.0
  As  As11  1  0.250  0.534  0.966  1.0
  O  O12  1  0.489  0.855  0.739  1.0
  O  O13  1  0.855  0.739  0.489  1.0
  O  O14  1  0.739  0.489  0.855  1.0
  O  O15  1  0.645  0.011  0.761  1.0
  O  O16  1  0.011  0.761  0.645  1.0
  O  O17  1  0.761  0.645  0.011  1.0
  O  O18  1  0.511  0.145  0.261  1.0
  O  O19  1  0.145  0.261  0.511  1.0
  O  O20  1  0.261  0.511  0.145  1.0
  O  O21  1  0.355  0.989  0.239  1.0
  O  O22  1  0.989  0.239  0.355  1.0
  O  O23  1  0.239  0.355  0.989  1.0
  O  O24  1  0.567  0.785  0.432  1.0
  O  O25  1  0.785  0.432  0.567  1.0
  O  O26  1  0.432  0.567  0.785  1.0
  O  O27  1  0.715  0.933  0.068  1.0
  O  O28  1  0.933  0.068  0.715  1.0
  O  O29  1  0.068  0.715  0.933  1.0
  O  O30  1  0.433  0.215  0.568  1.0
  O  O31  1  0.215  0.568  0.433  1.0
  O  O32  1  0.568  0.433  0.215  1.0
  O  O33  1  0.285  0.067  0.932  1.0
  O  O34  1  0.067  0.932  0.285  1.0
  O  O35  1  0.932  0.285  0.067  1.0
[/CIF]
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The material described by KZr2(AsO4)3 crystallizes in the trigonal R-3c space group. K(1) is bonded in a hexagonal planar geometry to six equivalent O(2) 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 As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Zr(1), and one As(1) atom. is represented by the CIF card [CIF]
data_KZr2(AsO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.880
_cell_length_b   9.880
_cell_length_c   9.880
_cell_angle_alpha   55.849
_cell_angle_beta   55.849
_cell_angle_gamma   55.849
_symmetry_Int_Tables_number   1
_cell_volume   616.316
_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  0.648  0.648  0.648  1.0
  Zr  Zr3  1  0.852  0.852  0.852  1.0
  Zr  Zr4  1  0.352  0.352  0.352  1.0
  Zr  Zr5  1  0.148  0.148  0.148  1.0
  As  As6  1  0.466  0.034  0.750  1.0
  As  As7  1  0.034  0.750  0.466  1.0
  As  As8  1  0.750  0.466  0.034  1.0
  As  As9  1  0.534  0.966  0.250  1.0
  As  As10  1  0.966  0.250  0.534  1.0
  As  As11  1  0.250  0.534  0.966  1.0
  O  O12  1  0.489  0.855  0.739  1.0
  O  O13  1  0.855  0.739  0.489  1.0
  O  O14  1  0.739  0.489  0.855  1.0
  O  O15  1  0.645  0.011  0.761  1.0
  O  O16  1  0.011  0.761  0.645  1.0
  O  O17  1  0.761  0.645  0.011  1.0
  O  O18  1  0.511  0.145  0.261  1.0
  O  O19  1  0.145  0.261  0.511  1.0
  O  O20  1  0.261  0.511  0.145  1.0
  O  O21  1  0.355  0.989  0.239  1.0
  O  O22  1  0.989  0.239  0.355  1.0
  O  O23  1  0.239  0.355  0.989  1.0
  O  O24  1  0.567  0.785  0.432  1.0
  O  O25  1  0.785  0.432  0.567  1.0
  O  O26  1  0.432  0.567  0.785  1.0
  O  O27  1  0.715  0.933  0.068  1.0
  O  O28  1  0.933  0.068  0.715  1.0
  O  O29  1  0.068  0.715  0.933  1.0
  O  O30  1  0.433  0.215  0.568  1.0
  O  O31  1  0.215  0.568  0.433  1.0
  O  O32  1  0.568  0.433  0.215  1.0
  O  O33  1  0.285  0.067  0.932  1.0
  O  O34  1  0.067  0.932  0.285  1.0
  O  O35  1  0.932  0.285  0.067  1.0
[/CIF]
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