The compound described by KNiAsO4 crystallizes in the trigonal R-3 space group. K(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1) and three equivalent O(2) atoms to form AsO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and one As(1) atom to form a mixture of distorted edge and corner-sharing OK4As trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ni(1), and one As(1) atom. is represented by the CIF card [CIF]
data_KNiAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.061
_cell_length_b   5.061
_cell_length_c   10.086
_cell_angle_alpha   90.000
_cell_angle_beta   104.530
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   214.142
_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
  As  As0  1  0.121  0.560  0.681  1.0
  As  As1  1  0.879  0.440  0.319  1.0
  K  K2  1  0.422  0.711  0.133  1.0
  K  K3  1  0.578  0.289  0.867  1.0
  Ni  Ni4  1  0.330  0.165  0.496  1.0
  Ni  Ni5  1  0.670  0.835  0.504  1.0
  O  O6  1  0.762  0.381  0.143  1.0
  O  O7  1  0.238  0.619  0.857  1.0
  O  O8  1  0.408  0.536  0.625  1.0
  O  O9  1  0.089  0.872  0.625  1.0
  O  O10  1  0.247  0.783  0.375  1.0
  O  O11  1  0.592  0.464  0.375  1.0
  O  O12  1  0.753  0.217  0.625  1.0
  O  O13  1  0.911  0.128  0.375  1.0
[/CIF]
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The compound described by KNiAsO4 crystallizes in the trigonal R-3 space group. K(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1) and three equivalent O(2) atoms to form AsO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and one As(1) atom to form a mixture of distorted edge and corner-sharing OK4As trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ni(1), and one As(1) atom. is represented by the CIF card [CIF]
data_KNiAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.061
_cell_length_b   5.061
_cell_length_c   10.086
_cell_angle_alpha   90.000
_cell_angle_beta   104.530
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   214.142
_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
  As  As0  1  0.121  0.560  0.681  1.0
  As  As1  1  0.879  0.440  0.319  1.0
  K  K2  1  0.422  0.711  0.133  1.0
  K  K3  1  0.578  0.289  0.867  1.0
  Ni  Ni4  1  0.330  0.165  0.496  1.0
  Ni  Ni5  1  0.670  0.835  0.504  1.0
  O  O6  1  0.762  0.381  0.143  1.0
  O  O7  1  0.238  0.619  0.857  1.0
  O  O8  1  0.408  0.536  0.625  1.0
  O  O9  1  0.089  0.872  0.625  1.0
  O  O10  1  0.247  0.783  0.375  1.0
  O  O11  1  0.592  0.464  0.375  1.0
  O  O12  1  0.753  0.217  0.625  1.0
  O  O13  1  0.911  0.128  0.375  1.0
[/CIF]
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