The material described by NaMgNiO6I is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 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 48-59°. 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 Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(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 Na(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   5.281
_cell_length_c   5.326
_cell_angle_alpha   89.990
_cell_angle_beta   90.004
_cell_angle_gamma   120.026
_symmetry_Int_Tables_number   1
_cell_volume   128.501
_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
  Na  Na0  1  0.002  0.001  0.000  1.0
  Mg  Mg1  1  0.669  0.334  0.000  1.0
  Ni  Ni2  1  0.334  0.667  0.500  1.0
  I  I3  1  0.667  0.334  0.500  1.0
  O  O4  1  0.968  0.363  0.719  1.0
  O  O5  1  0.637  0.033  0.281  1.0
  O  O6  1  0.968  0.605  0.281  1.0
  O  O7  1  0.396  0.363  0.281  1.0
  O  O8  1  0.637  0.604  0.719  1.0
  O  O9  1  0.396  0.033  0.719  1.0
[/CIF]
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The material described by NaMgNiO6I is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 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 48-59°. 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 Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(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 Na(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMgNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   5.281
_cell_length_c   5.326
_cell_angle_alpha   89.990
_cell_angle_beta   90.004
_cell_angle_gamma   120.026
_symmetry_Int_Tables_number   1
_cell_volume   128.501
_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
  Na  Na0  1  0.002  0.001  0.000  1.0
  Mg  Mg1  1  0.669  0.334  0.000  1.0
  Ni  Ni2  1  0.334  0.667  0.500  1.0
  I  I3  1  0.667  0.334  0.500  1.0
  O  O4  1  0.968  0.363  0.719  1.0
  O  O5  1  0.637  0.033  0.281  1.0
  O  O6  1  0.968  0.605  0.281  1.0
  O  O7  1  0.396  0.363  0.281  1.0
  O  O8  1  0.637  0.604  0.719  1.0
  O  O9  1  0.396  0.033  0.719  1.0
[/CIF]
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