The crystal structure 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), and one O(6) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-72°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. 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 three equivalent Mg(1)O5 trigonal bipyramids, corners with three equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO5 trigonal bipyramids that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-68°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(2) atom. 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 to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. 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 in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_MgTi2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.794
_cell_length_c   5.317
_cell_angle_alpha   125.233
_cell_angle_beta   70.167
_cell_angle_gamma   121.802
_symmetry_Int_Tables_number   1
_cell_volume   115.976
_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  0.724  0.201  0.278  1.0
  Ti  Ti1  1  0.329  0.482  0.038  1.0
  Ti  Ti2  1  0.534  0.821  0.644  1.0
  Ni  Ni3  1  0.108  0.029  0.486  1.0
  Ni  Ni4  1  0.950  0.625  0.863  1.0
  O  O5  1  0.158  0.470  0.424  1.0
  O  O6  1  0.717  0.824  0.251  1.0
  O  O7  1  0.326  0.844  0.073  1.0
  O  O8  1  0.895  0.250  0.896  1.0
  O  O9  1  0.361  0.105  0.769  1.0
  O  O10  1  0.652  0.566  0.645  1.0
[/CIF]
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The crystal structure 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), and one O(6) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-72°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. 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 three equivalent Mg(1)O5 trigonal bipyramids, corners with three equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO5 trigonal bipyramids that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-68°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(2) atom. 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 to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. 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 in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_MgTi2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.794
_cell_length_c   5.317
_cell_angle_alpha   125.233
_cell_angle_beta   70.167
_cell_angle_gamma   121.802
_symmetry_Int_Tables_number   1
_cell_volume   115.976
_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  0.724  0.201  0.278  1.0
  Ti  Ti1  1  0.329  0.482  0.038  1.0
  Ti  Ti2  1  0.534  0.821  0.644  1.0
  Ni  Ni3  1  0.108  0.029  0.486  1.0
  Ni  Ni4  1  0.950  0.625  0.863  1.0
  O  O5  1  0.158  0.470  0.424  1.0
  O  O6  1  0.717  0.824  0.251  1.0
  O  O7  1  0.326  0.844  0.073  1.0
  O  O8  1  0.895  0.250  0.896  1.0
  O  O9  1  0.361  0.105  0.769  1.0
  O  O10  1  0.652  0.566  0.645  1.0
[/CIF]
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