The compound described by MgTi2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom 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   5.164
_cell_length_b   5.693
_cell_length_c   5.104
_cell_angle_alpha   115.326
_cell_angle_beta   60.257
_cell_angle_gamma   114.458
_symmetry_Int_Tables_number   1
_cell_volume   113.794
_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  0.992  0.973  0.993  1.0
  Ti  Ti1  1  0.175  0.511  0.164  1.0
  Ti  Ti2  1  0.657  0.971  0.656  1.0
  Ni  Ni3  1  0.366  0.081  0.356  1.0
  Ni  Ni4  1  0.815  0.482  0.825  1.0
  O  O5  1  0.051  0.235  0.400  1.0
  O  O6  1  0.565  0.774  0.278  1.0
  O  O7  1  0.293  0.785  0.944  1.0
  O  O8  1  0.787  0.246  0.052  1.0
  O  O9  1  0.388  0.236  0.787  1.0
  O  O10  1  0.934  0.764  0.568  1.0
[/CIF]
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The compound described by MgTi2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom 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   5.164
_cell_length_b   5.693
_cell_length_c   5.104
_cell_angle_alpha   115.326
_cell_angle_beta   60.257
_cell_angle_gamma   114.458
_symmetry_Int_Tables_number   1
_cell_volume   113.794
_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  0.992  0.973  0.993  1.0
  Ti  Ti1  1  0.175  0.511  0.164  1.0
  Ti  Ti2  1  0.657  0.971  0.656  1.0
  Ni  Ni3  1  0.366  0.081  0.356  1.0
  Ni  Ni4  1  0.815  0.482  0.825  1.0
  O  O5  1  0.051  0.235  0.400  1.0
  O  O6  1  0.565  0.774  0.278  1.0
  O  O7  1  0.293  0.785  0.944  1.0
  O  O8  1  0.787  0.246  0.052  1.0
  O  O9  1  0.388  0.236  0.787  1.0
  O  O10  1  0.934  0.764  0.568  1.0
[/CIF]
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