The crystal structure described by KNiPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(4), and four equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. H(1) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-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 single-bond geometry to four equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one K(1), one Ni(1), and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), two equivalent Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KNiPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   5.610
_cell_length_c   8.361
_cell_angle_alpha   89.996
_cell_angle_beta   90.006
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.783
_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
  H  H0  1  0.915  0.360  0.191  1.0
  H  H1  1  0.914  0.640  0.191  1.0
  H  H2  1  0.414  0.140  0.809  1.0
  H  H3  1  0.414  0.860  0.809  1.0
  K  K4  1  0.369  0.500  0.458  1.0
  K  K5  1  0.869  0.000  0.543  1.0
  Ni  Ni6  1  0.496  0.500  0.017  1.0
  Ni  Ni7  1  0.995  1.000  0.983  1.0
  O  O8  1  0.241  0.500  0.822  1.0
  O  O9  1  0.740  1.000  0.178  1.0
  O  O10  1  0.864  0.500  0.611  1.0
  O  O11  1  0.363  1.000  0.389  1.0
  O  O12  1  0.792  0.500  0.208  1.0
  O  O13  1  0.292  1.000  0.792  1.0
  O  O14  1  0.776  0.279  0.876  1.0
  O  O15  1  0.776  0.722  0.876  1.0
  O  O16  1  0.276  0.222  0.124  1.0
  O  O17  1  0.276  0.778  0.124  1.0
  P  P18  1  0.922  0.500  0.791  1.0
  P  P19  1  0.422  0.000  0.208  1.0
[/CIF]
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The crystal structure described by KNiPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(4), and four equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. H(1) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-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 single-bond geometry to four equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one K(1), one Ni(1), and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), two equivalent Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KNiPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   5.610
_cell_length_c   8.361
_cell_angle_alpha   89.996
_cell_angle_beta   90.006
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.783
_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
  H  H0  1  0.915  0.360  0.191  1.0
  H  H1  1  0.914  0.640  0.191  1.0
  H  H2  1  0.414  0.140  0.809  1.0
  H  H3  1  0.414  0.860  0.809  1.0
  K  K4  1  0.369  0.500  0.458  1.0
  K  K5  1  0.869  0.000  0.543  1.0
  Ni  Ni6  1  0.496  0.500  0.017  1.0
  Ni  Ni7  1  0.995  1.000  0.983  1.0
  O  O8  1  0.241  0.500  0.822  1.0
  O  O9  1  0.740  1.000  0.178  1.0
  O  O10  1  0.864  0.500  0.611  1.0
  O  O11  1  0.363  1.000  0.389  1.0
  O  O12  1  0.792  0.500  0.208  1.0
  O  O13  1  0.292  1.000  0.792  1.0
  O  O14  1  0.776  0.279  0.876  1.0
  O  O15  1  0.776  0.722  0.876  1.0
  O  O16  1  0.276  0.222  0.124  1.0
  O  O17  1  0.276  0.778  0.124  1.0
  P  P18  1  0.922  0.500  0.791  1.0
  P  P19  1  0.422  0.000  0.208  1.0
[/CIF]
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