The material structure described by MgTiNbO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. is represented by the CIF file [CIF]
data_MgTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.741
_cell_length_c   5.741
_cell_angle_alpha   141.313
_cell_angle_beta   136.599
_cell_angle_gamma   59.528
_symmetry_Int_Tables_number   1
_cell_volume   80.446
_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  0.314  0.814  0.500  1.0
  Ti  Ti1  1  0.713  0.213  0.500  1.0
  Nb  Nb2  1  0.026  0.026  0.000  1.0
  O  O3  1  0.514  0.014  0.500  1.0
  O  O4  1  0.244  0.244  1.000  1.0
  O  O5  1  0.957  0.457  0.500  1.0
  O  O6  1  0.779  0.779  1.000  1.0
[/CIF]
.
The material structure described by MgTiNbO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. is represented by the CIF file [CIF]
data_MgTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.741
_cell_length_c   5.741
_cell_angle_alpha   141.313
_cell_angle_beta   136.599
_cell_angle_gamma   59.528
_symmetry_Int_Tables_number   1
_cell_volume   80.446
_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  0.314  0.814  0.500  1.0
  Ti  Ti1  1  0.713  0.213  0.500  1.0
  Nb  Nb2  1  0.026  0.026  0.000  1.0
  O  O3  1  0.514  0.014  0.500  1.0
  O  O4  1  0.244  0.244  1.000  1.0
  O  O5  1  0.957  0.457  0.500  1.0
  O  O6  1  0.779  0.779  1.000  1.0
[/CIF]
.