The structure described by MgTiNbO4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OMg2TiNb2 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OMg2TiNb2 square pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.158
_cell_length_c   5.158
_cell_angle_alpha   131.882
_cell_angle_beta   131.947
_cell_angle_gamma   70.331
_symmetry_Int_Tables_number   1
_cell_volume   74.623
_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  0.491  0.491  0.999  1.0
  Ti  Ti1  1  0.743  0.241  0.501  1.0
  Nb  Nb2  1  0.991  0.992  0.999  1.0
  O  O3  1  0.490  0.991  0.499  1.0
  O  O4  1  0.250  0.249  0.001  1.0
  O  O5  1  0.991  0.492  0.499  1.0
  O  O6  1  0.734  0.734  0.001  1.0
[/CIF]
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The structure described by MgTiNbO4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OMg2TiNb2 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OMg2TiNb2 square pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.158
_cell_length_c   5.158
_cell_angle_alpha   131.882
_cell_angle_beta   131.947
_cell_angle_gamma   70.331
_symmetry_Int_Tables_number   1
_cell_volume   74.623
_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  0.491  0.491  0.999  1.0
  Ti  Ti1  1  0.743  0.241  0.501  1.0
  Nb  Nb2  1  0.991  0.992  0.999  1.0
  O  O3  1  0.490  0.991  0.499  1.0
  O  O4  1  0.250  0.249  0.001  1.0
  O  O5  1  0.991  0.492  0.499  1.0
  O  O6  1  0.734  0.734  0.001  1.0
[/CIF]
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