The material structure described by KTa(PO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.027
_cell_length_c   8.298
_cell_angle_alpha   86.540
_cell_angle_beta   86.540
_cell_angle_gamma   63.704
_symmetry_Int_Tables_number   1
_cell_volume   187.544
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.636  0.636  0.206  1.0
  P  P3  1  0.364  0.364  0.794  1.0
  O  O4  1  0.683  0.683  0.375  1.0
  O  O5  1  0.317  0.317  0.625  1.0
  O  O6  1  0.298  0.771  0.165  1.0
  O  O7  1  0.702  0.229  0.835  1.0
  O  O8  1  0.229  0.702  0.835  1.0
  O  O9  1  0.771  0.298  0.165  1.0
  O  O10  1  0.777  0.777  0.073  1.0
  O  O11  1  0.223  0.223  0.927  1.0
[/CIF]
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The material structure described by KTa(PO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.027
_cell_length_c   8.298
_cell_angle_alpha   86.540
_cell_angle_beta   86.540
_cell_angle_gamma   63.704
_symmetry_Int_Tables_number   1
_cell_volume   187.544
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.636  0.636  0.206  1.0
  P  P3  1  0.364  0.364  0.794  1.0
  O  O4  1  0.683  0.683  0.375  1.0
  O  O5  1  0.317  0.317  0.625  1.0
  O  O6  1  0.298  0.771  0.165  1.0
  O  O7  1  0.702  0.229  0.835  1.0
  O  O8  1  0.229  0.702  0.835  1.0
  O  O9  1  0.771  0.298  0.165  1.0
  O  O10  1  0.777  0.777  0.073  1.0
  O  O11  1  0.223  0.223  0.927  1.0
[/CIF]
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