The material described by K4(NiO2)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), three equivalent K(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OK4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_K4(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   7.813
_cell_angle_alpha   89.102
_cell_angle_beta   89.102
_cell_angle_gamma   68.447
_symmetry_Int_Tables_number   1
_cell_volume   211.244
_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  0.681  0.681  0.626  1.0
  K  K1  1  0.319  0.319  0.374  1.0
  K  K2  1  0.653  0.653  0.105  1.0
  K  K3  1  0.347  0.347  0.895  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.964  0.964  0.331  1.0
  Ni  Ni6  1  0.036  0.036  0.669  1.0
  O  O7  1  0.135  0.734  0.160  1.0
  O  O8  1  0.734  0.135  0.160  1.0
  O  O9  1  0.865  0.266  0.840  1.0
  O  O10  1  0.266  0.865  0.840  1.0
  O  O11  1  0.198  0.802  0.500  1.0
  O  O12  1  0.802  0.198  0.500  1.0
[/CIF]
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The material described by K4(NiO2)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), three equivalent K(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OK4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_K4(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   7.813
_cell_angle_alpha   89.102
_cell_angle_beta   89.102
_cell_angle_gamma   68.447
_symmetry_Int_Tables_number   1
_cell_volume   211.244
_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  0.681  0.681  0.626  1.0
  K  K1  1  0.319  0.319  0.374  1.0
  K  K2  1  0.653  0.653  0.105  1.0
  K  K3  1  0.347  0.347  0.895  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.964  0.964  0.331  1.0
  Ni  Ni6  1  0.036  0.036  0.669  1.0
  O  O7  1  0.135  0.734  0.160  1.0
  O  O8  1  0.734  0.135  0.160  1.0
  O  O9  1  0.865  0.266  0.840  1.0
  O  O10  1  0.266  0.865  0.840  1.0
  O  O11  1  0.198  0.802  0.500  1.0
  O  O12  1  0.802  0.198  0.500  1.0
[/CIF]
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