The material structure described by MgTi2NiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgTi2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgTi2Ni trigonal pyramids. is represented by the CIF file [CIF]
data_MgTi2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.087
_cell_length_c   5.514
_cell_angle_alpha   62.585
_cell_angle_beta   62.559
_cell_angle_gamma   60.017
_symmetry_Int_Tables_number   1
_cell_volume   104.646
_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  0.353  0.353  0.940  1.0
  Ni  Ni1  1  0.649  0.649  0.053  1.0
  O  O2  1  0.048  0.437  0.742  1.0
  O  O3  1  0.773  0.049  0.742  1.0
  O  O4  1  0.436  0.773  0.742  1.0
  O  O5  1  0.949  0.562  0.261  1.0
  O  O6  1  0.229  0.948  0.261  1.0
  O  O7  1  0.562  0.228  0.261  1.0
  Ti  Ti8  1  0.857  0.857  0.429  1.0
  Ti  Ti9  1  0.143  0.143  0.570  1.0
[/CIF]
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The material structure described by MgTi2NiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgTi2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgTi2Ni trigonal pyramids. is represented by the CIF file [CIF]
data_MgTi2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.087
_cell_length_c   5.514
_cell_angle_alpha   62.585
_cell_angle_beta   62.559
_cell_angle_gamma   60.017
_symmetry_Int_Tables_number   1
_cell_volume   104.646
_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  0.353  0.353  0.940  1.0
  Ni  Ni1  1  0.649  0.649  0.053  1.0
  O  O2  1  0.048  0.437  0.742  1.0
  O  O3  1  0.773  0.049  0.742  1.0
  O  O4  1  0.436  0.773  0.742  1.0
  O  O5  1  0.949  0.562  0.261  1.0
  O  O6  1  0.229  0.948  0.261  1.0
  O  O7  1  0.562  0.228  0.261  1.0
  Ti  Ti8  1  0.857  0.857  0.429  1.0
  Ti  Ti9  1  0.143  0.143  0.570  1.0
[/CIF]
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