The crystal structure described by KMgNiO6I is Ilmenite-derived structured and crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form KO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. O(1) is bonded in a distorted see-saw-like geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_KMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   5.439
_cell_length_c   5.443
_cell_angle_alpha   90.014
_cell_angle_beta   90.014
_cell_angle_gamma   119.964
_symmetry_Int_Tables_number   1
_cell_volume   139.526
_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  0.999  0.000  0.000  1.0
  Mg  Mg1  1  0.666  0.334  1.000  1.0
  Ni  Ni2  1  0.333  0.667  0.500  1.0
  I  I3  1  0.666  0.334  0.500  1.0
  O  O4  1  0.415  0.035  0.716  1.0
  O  O5  1  0.965  0.381  0.716  1.0
  O  O6  1  0.619  0.585  0.715  1.0
  O  O7  1  0.965  0.585  0.284  1.0
  O  O8  1  0.619  0.035  0.284  1.0
  O  O9  1  0.415  0.381  0.285  1.0
[/CIF]
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The crystal structure described by KMgNiO6I is Ilmenite-derived structured and crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form KO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. O(1) is bonded in a distorted see-saw-like geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_KMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   5.439
_cell_length_c   5.443
_cell_angle_alpha   90.014
_cell_angle_beta   90.014
_cell_angle_gamma   119.964
_symmetry_Int_Tables_number   1
_cell_volume   139.526
_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  0.999  0.000  0.000  1.0
  Mg  Mg1  1  0.666  0.334  1.000  1.0
  Ni  Ni2  1  0.333  0.667  0.500  1.0
  I  I3  1  0.666  0.334  0.500  1.0
  O  O4  1  0.415  0.035  0.716  1.0
  O  O5  1  0.965  0.381  0.716  1.0
  O  O6  1  0.619  0.585  0.715  1.0
  O  O7  1  0.965  0.585  0.284  1.0
  O  O8  1  0.619  0.035  0.284  1.0
  O  O9  1  0.415  0.381  0.285  1.0
[/CIF]
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