The compound described by GdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. Gd(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(3), two equivalent O(8), and two equivalent O(9) atoms. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Gd(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Gd(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb trigonal pyramids. is represented by the CIF file [CIF]
data_GdTiNbBi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.431
_cell_length_c   12.920
_cell_angle_alpha   78.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.464
_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
  Gd  Gd0  1  0.491  0.242  0.000  1.0
  Gd  Gd1  1  0.991  0.758  1.000  1.0
  Ti  Ti2  1  0.529  0.665  0.169  1.0
  Ti  Ti3  1  0.029  0.335  0.831  1.0
  Nb  Nb4  1  0.534  0.823  0.831  1.0
  Nb  Nb5  1  0.034  0.177  0.169  1.0
  Bi  Bi6  1  0.480  0.021  0.397  1.0
  Bi  Bi7  1  0.475  0.426  0.602  1.0
  Bi  Bi8  1  0.980  0.979  0.603  1.0
  Bi  Bi9  1  0.975  0.574  0.398  1.0
  O  O10  1  0.746  0.258  0.499  1.0
  O  O11  1  0.744  0.755  0.501  1.0
  O  O12  1  0.246  0.742  0.501  1.0
  O  O13  1  0.244  0.245  0.499  1.0
  O  O14  1  0.579  0.658  1.000  1.0
  O  O15  1  0.079  0.342  0.000  1.0
  O  O16  1  0.854  0.476  0.173  1.0
  O  O17  1  0.859  0.641  0.827  1.0
  O  O18  1  0.354  0.524  0.827  1.0
  O  O19  1  0.359  0.359  0.173  1.0
  O  O20  1  0.549  0.681  0.307  1.0
  O  O21  1  0.545  0.984  0.687  1.0
  O  O22  1  0.049  0.319  0.693  1.0
  O  O23  1  0.045  0.016  0.313  1.0
  O  O24  1  0.767  0.982  0.118  1.0
  O  O25  1  0.768  0.100  0.881  1.0
  O  O26  1  0.267  0.018  0.882  1.0
  O  O27  1  0.268  0.900  0.119  1.0
[/CIF]
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The compound described by GdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. Gd(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(3), two equivalent O(8), and two equivalent O(9) atoms. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Gd(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Gd(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Gd(1), one Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OGd2TiNb trigonal pyramids. is represented by the CIF file [CIF]
data_GdTiNbBi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.431
_cell_length_c   12.920
_cell_angle_alpha   78.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.464
_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
  Gd  Gd0  1  0.491  0.242  0.000  1.0
  Gd  Gd1  1  0.991  0.758  1.000  1.0
  Ti  Ti2  1  0.529  0.665  0.169  1.0
  Ti  Ti3  1  0.029  0.335  0.831  1.0
  Nb  Nb4  1  0.534  0.823  0.831  1.0
  Nb  Nb5  1  0.034  0.177  0.169  1.0
  Bi  Bi6  1  0.480  0.021  0.397  1.0
  Bi  Bi7  1  0.475  0.426  0.602  1.0
  Bi  Bi8  1  0.980  0.979  0.603  1.0
  Bi  Bi9  1  0.975  0.574  0.398  1.0
  O  O10  1  0.746  0.258  0.499  1.0
  O  O11  1  0.744  0.755  0.501  1.0
  O  O12  1  0.246  0.742  0.501  1.0
  O  O13  1  0.244  0.245  0.499  1.0
  O  O14  1  0.579  0.658  1.000  1.0
  O  O15  1  0.079  0.342  0.000  1.0
  O  O16  1  0.854  0.476  0.173  1.0
  O  O17  1  0.859  0.641  0.827  1.0
  O  O18  1  0.354  0.524  0.827  1.0
  O  O19  1  0.359  0.359  0.173  1.0
  O  O20  1  0.549  0.681  0.307  1.0
  O  O21  1  0.545  0.984  0.687  1.0
  O  O22  1  0.049  0.319  0.693  1.0
  O  O23  1  0.045  0.016  0.313  1.0
  O  O24  1  0.767  0.982  0.118  1.0
  O  O25  1  0.768  0.100  0.881  1.0
  O  O26  1  0.267  0.018  0.882  1.0
  O  O27  1  0.268  0.900  0.119  1.0
[/CIF]
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