The compound described by KMgNiO6I is Ilmenite-derived structured and crystallizes in the monoclinic C2 space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form KO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with six equivalent I(1)O6 octahedra, and edges with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent I(1)O6 octahedra, edges with three equivalent K(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.301
_cell_length_c   5.201
_cell_angle_alpha   90.087
_cell_angle_beta   90.087
_cell_angle_gamma   119.810
_symmetry_Int_Tables_number   1
_cell_volume   126.795
_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  0.001  0.999  0.000  1.0
  Mg  Mg1  1  0.337  0.663  1.000  1.0
  Ni  Ni2  1  0.333  0.667  0.500  1.0
  I  I3  1  0.667  0.333  0.500  1.0
  O  O4  1  0.403  0.016  0.718  1.0
  O  O5  1  0.987  0.388  0.719  1.0
  O  O6  1  0.612  0.598  0.719  1.0
  O  O7  1  0.984  0.597  0.282  1.0
  O  O8  1  0.612  0.013  0.281  1.0
  O  O9  1  0.402  0.388  0.281  1.0
[/CIF]
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The compound described by KMgNiO6I is Ilmenite-derived structured and crystallizes in the monoclinic C2 space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form KO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with six equivalent I(1)O6 octahedra, and edges with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent I(1)O6 octahedra, edges with three equivalent K(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.301
_cell_length_c   5.201
_cell_angle_alpha   90.087
_cell_angle_beta   90.087
_cell_angle_gamma   119.810
_symmetry_Int_Tables_number   1
_cell_volume   126.795
_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  0.001  0.999  0.000  1.0
  Mg  Mg1  1  0.337  0.663  1.000  1.0
  Ni  Ni2  1  0.333  0.667  0.500  1.0
  I  I3  1  0.667  0.333  0.500  1.0
  O  O4  1  0.403  0.016  0.718  1.0
  O  O5  1  0.987  0.388  0.719  1.0
  O  O6  1  0.612  0.598  0.719  1.0
  O  O7  1  0.984  0.597  0.282  1.0
  O  O8  1  0.612  0.013  0.281  1.0
  O  O9  1  0.402  0.388  0.281  1.0
[/CIF]
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