The crystal structure described by MgTi2(NiO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Ni(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. O(1) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgTi2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.821
_cell_length_b   5.822
_cell_length_c   5.820
_cell_angle_alpha   52.073
_cell_angle_beta   52.074
_cell_angle_gamma   52.076
_symmetry_Int_Tables_number   1
_cell_volume   113.481
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.149  0.149  0.149  1.0
  Ti  Ti2  1  0.851  0.851  0.851  1.0
  Ni  Ni3  1  0.669  0.669  0.669  1.0
  Ni  Ni4  1  0.331  0.331  0.331  1.0
  O  O5  1  0.917  0.258  0.558  1.0
  O  O6  1  0.557  0.917  0.258  1.0
  O  O7  1  0.258  0.558  0.917  1.0
  O  O8  1  0.083  0.742  0.442  1.0
  O  O9  1  0.443  0.083  0.742  1.0
  O  O10  1  0.742  0.442  0.083  1.0
[/CIF]
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The crystal structure described by MgTi2(NiO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Ni(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. O(1) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgTi2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.821
_cell_length_b   5.822
_cell_length_c   5.820
_cell_angle_alpha   52.073
_cell_angle_beta   52.074
_cell_angle_gamma   52.076
_symmetry_Int_Tables_number   1
_cell_volume   113.481
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.149  0.149  0.149  1.0
  Ti  Ti2  1  0.851  0.851  0.851  1.0
  Ni  Ni3  1  0.669  0.669  0.669  1.0
  Ni  Ni4  1  0.331  0.331  0.331  1.0
  O  O5  1  0.917  0.258  0.558  1.0
  O  O6  1  0.557  0.917  0.258  1.0
  O  O7  1  0.258  0.558  0.917  1.0
  O  O8  1  0.083  0.742  0.442  1.0
  O  O9  1  0.443  0.083  0.742  1.0
  O  O10  1  0.742  0.442  0.083  1.0
[/CIF]
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