The crystal structure described by KNi(PO3)3 crystallizes in the trigonal R3 space group. K(1) is bonded in a distorted q6 geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 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 two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent P(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KNi(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.358
_cell_length_c   6.359
_cell_angle_alpha   107.110
_cell_angle_beta   107.098
_cell_angle_gamma   107.100
_symmetry_Int_Tables_number   1
_cell_volume   213.506
_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  0.507  0.507  0.507  1.0
  Ni  Ni1  1  0.999  0.999  0.999  1.0
  O  O2  1  0.902  0.635  0.933  1.0
  O  O3  1  0.635  0.933  0.902  1.0
  O  O4  1  0.933  0.902  0.635  1.0
  O  O5  1  0.128  0.723  0.378  1.0
  O  O6  1  0.378  0.128  0.723  1.0
  O  O7  1  0.723  0.378  0.128  1.0
  O  O8  1  0.059  0.098  0.361  1.0
  O  O9  1  0.361  0.059  0.098  1.0
  O  O10  1  0.098  0.361  0.059  1.0
  P  P11  1  0.103  0.968  0.521  1.0
  P  P12  1  0.521  0.102  0.968  1.0
  P  P13  1  0.968  0.521  0.103  1.0
[/CIF]
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The crystal structure described by KNi(PO3)3 crystallizes in the trigonal R3 space group. K(1) is bonded in a distorted q6 geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 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 two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent P(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KNi(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.358
_cell_length_c   6.359
_cell_angle_alpha   107.110
_cell_angle_beta   107.098
_cell_angle_gamma   107.100
_symmetry_Int_Tables_number   1
_cell_volume   213.506
_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  0.507  0.507  0.507  1.0
  Ni  Ni1  1  0.999  0.999  0.999  1.0
  O  O2  1  0.902  0.635  0.933  1.0
  O  O3  1  0.635  0.933  0.902  1.0
  O  O4  1  0.933  0.902  0.635  1.0
  O  O5  1  0.128  0.723  0.378  1.0
  O  O6  1  0.378  0.128  0.723  1.0
  O  O7  1  0.723  0.378  0.128  1.0
  O  O8  1  0.059  0.098  0.361  1.0
  O  O9  1  0.361  0.059  0.098  1.0
  O  O10  1  0.098  0.361  0.059  1.0
  P  P11  1  0.103  0.968  0.521  1.0
  P  P12  1  0.521  0.102  0.968  1.0
  P  P13  1  0.968  0.521  0.103  1.0
[/CIF]
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