The structure described by BaNiO6I is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. Ba(1) is bonded to six equivalent O(1) atoms to form distorted BaO6 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 51-54°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. O(1) is bonded in a distorted trigonal planar geometry to one Ba(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 Ba(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 card [CIF]
data_BaNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.116
_cell_length_c   5.838
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.357
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.333  0.667  0.500  1.0
  I  I2  1  0.667  0.333  0.500  1.0
  O  O3  1  0.390  0.011  0.685  1.0
  O  O4  1  0.989  0.379  0.685  1.0
  O  O5  1  0.621  0.610  0.685  1.0
  O  O6  1  0.989  0.610  0.315  1.0
  O  O7  1  0.621  0.011  0.315  1.0
  O  O8  1  0.390  0.379  0.315  1.0
[/CIF]
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The structure described by BaNiO6I is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. Ba(1) is bonded to six equivalent O(1) atoms to form distorted BaO6 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 51-54°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. O(1) is bonded in a distorted trigonal planar geometry to one Ba(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 Ba(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 card [CIF]
data_BaNiIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.116
_cell_length_c   5.838
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.357
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.333  0.667  0.500  1.0
  I  I2  1  0.667  0.333  0.500  1.0
  O  O3  1  0.390  0.011  0.685  1.0
  O  O4  1  0.989  0.379  0.685  1.0
  O  O5  1  0.621  0.610  0.685  1.0
  O  O6  1  0.989  0.610  0.315  1.0
  O  O7  1  0.621  0.011  0.315  1.0
  O  O8  1  0.390  0.379  0.315  1.0
[/CIF]
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