The material structure described by NdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted TiO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(8), and two equivalent O(9) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(8), and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing ONd2TiNb trigonal pyramids. In the seventh O site, O(7) is bonded to two equivalent Nd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing ONd2TiNb trigonal pyramids. In the eighth O site, O(8) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. is represented by the CIF card [CIF]
data_NdTiNbBi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.478
_cell_length_c   12.969
_cell_angle_alpha   78.186
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.389
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.498  0.245  0.000  1.0
  Nd  Nd1  1  0.998  0.755  1.000  1.0
  Ti  Ti2  1  0.528  0.668  0.171  1.0
  Ti  Ti3  1  0.028  0.332  0.829  1.0
  Nb  Nb4  1  0.532  0.826  0.829  1.0
  Nb  Nb5  1  0.032  0.174  0.171  1.0
  Bi  Bi6  1  0.474  0.018  0.399  1.0
  Bi  Bi7  1  0.468  0.423  0.601  1.0
  Bi  Bi8  1  0.974  0.982  0.601  1.0
  Bi  Bi9  1  0.968  0.577  0.399  1.0
  O  O10  1  0.565  0.674  0.999  1.0
  O  O11  1  0.065  0.326  0.001  1.0
  O  O12  1  0.841  0.467  0.172  1.0
  O  O13  1  0.847  0.630  0.828  1.0
  O  O14  1  0.341  0.533  0.828  1.0
  O  O15  1  0.347  0.370  0.172  1.0
  O  O16  1  0.548  0.677  0.309  1.0
  O  O17  1  0.542  0.983  0.686  1.0
  O  O18  1  0.048  0.323  0.691  1.0
  O  O19  1  0.042  0.017  0.314  1.0
  O  O20  1  0.768  0.972  0.124  1.0
  O  O21  1  0.770  0.096  0.876  1.0
  O  O22  1  0.268  0.028  0.876  1.0
  O  O23  1  0.270  0.904  0.124  1.0
  O  O24  1  0.740  0.259  0.498  1.0
  O  O25  1  0.739  0.755  0.502  1.0
  O  O26  1  0.240  0.741  0.502  1.0
  O  O27  1  0.239  0.245  0.498  1.0
[/CIF]
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The material structure described by NdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted TiO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(8), and two equivalent O(9) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(8), and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing ONd2TiNb trigonal pyramids. In the seventh O site, O(7) is bonded to two equivalent Nd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing ONd2TiNb trigonal pyramids. In the eighth O site, O(8) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. is represented by the CIF card [CIF]
data_NdTiNbBi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.478
_cell_length_c   12.969
_cell_angle_alpha   78.186
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.389
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.498  0.245  0.000  1.0
  Nd  Nd1  1  0.998  0.755  1.000  1.0
  Ti  Ti2  1  0.528  0.668  0.171  1.0
  Ti  Ti3  1  0.028  0.332  0.829  1.0
  Nb  Nb4  1  0.532  0.826  0.829  1.0
  Nb  Nb5  1  0.032  0.174  0.171  1.0
  Bi  Bi6  1  0.474  0.018  0.399  1.0
  Bi  Bi7  1  0.468  0.423  0.601  1.0
  Bi  Bi8  1  0.974  0.982  0.601  1.0
  Bi  Bi9  1  0.968  0.577  0.399  1.0
  O  O10  1  0.565  0.674  0.999  1.0
  O  O11  1  0.065  0.326  0.001  1.0
  O  O12  1  0.841  0.467  0.172  1.0
  O  O13  1  0.847  0.630  0.828  1.0
  O  O14  1  0.341  0.533  0.828  1.0
  O  O15  1  0.347  0.370  0.172  1.0
  O  O16  1  0.548  0.677  0.309  1.0
  O  O17  1  0.542  0.983  0.686  1.0
  O  O18  1  0.048  0.323  0.691  1.0
  O  O19  1  0.042  0.017  0.314  1.0
  O  O20  1  0.768  0.972  0.124  1.0
  O  O21  1  0.770  0.096  0.876  1.0
  O  O22  1  0.268  0.028  0.876  1.0
  O  O23  1  0.270  0.904  0.124  1.0
  O  O24  1  0.740  0.259  0.498  1.0
  O  O25  1  0.739  0.755  0.502  1.0
  O  O26  1  0.240  0.741  0.502  1.0
  O  O27  1  0.239  0.245  0.498  1.0
[/CIF]
.