The material structure described by TlNbO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(19), one O(2), one O(22), one O(23), one O(4), and one O(6) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(15), one O(22), one O(24), one O(4), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the third Nb site, Nb(3) is bonded to one O(1), one O(16), one O(19), one O(24), one O(6), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the fourth Nb site, Nb(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(17) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the sixth Nb site, Nb(6) is bonded to one O(11), one O(14), one O(18), one O(21), one O(5), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the seventh Nb site, Nb(7) is bonded to one O(10), one O(17), one O(18), one O(20), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the eighth Nb site, Nb(8) is bonded to one O(13), one O(15), one O(16), one O(20), one O(21), and one O(23) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are eight inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(18), one O(3), one O(5), one O(8), and one O(9) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(8) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(5) atom. In the fourth Tl site, Tl(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(17), one O(18), and one O(7) atom. In the fifth Tl site, Tl(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(17), one O(19), one O(20), and one O(23) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(15), and one O(22) atom. In the seventh Tl site, Tl(7) is bonded in a 6-coordinate geometry to one O(1), one O(19), one O(22), one O(24), one O(4), and one O(6) atom. In the eighth Tl site, Tl(8) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(21), one O(24), and one O(7) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nb(2), one Nb(3), one Tl(1), and one Tl(7) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(4), and one Tl(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(4), one Nb(7), and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one Tl(3), and one Tl(7) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(6), one Tl(1), and one Tl(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1), one Nb(3), and one Tl(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(6), one Nb(7), one Tl(4), and one Tl(8) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(4), one Tl(1), and one Tl(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(2), one Nb(4), and one Tl(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(7), one Tl(2), and one Tl(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Nb(5), one Nb(6), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Nb(4), one Nb(5), and one Tl(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(8), one Tl(5), and one Tl(6) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Nb(5), one Nb(6), one Tl(4), and one Tl(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(8), and one Tl(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(8), one Tl(5), and one Tl(8) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(7), one Tl(4), and one Tl(5) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Nb(6), one Nb(7), one Tl(1), and one Tl(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(3), one Tl(5), and one Tl(7) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Nb(7), one Nb(8), one Tl(5), and one Tl(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Nb(6), one Nb(8), and one Tl(8) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one Tl(6), and one Tl(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(8), and one Tl(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Nb(2), one Nb(3), one Tl(7), and one Tl(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.611
_cell_length_b   7.625
_cell_length_c   13.182
_cell_angle_alpha   72.977
_cell_angle_beta   72.605
_cell_angle_gamma   59.963
_symmetry_Int_Tables_number   1
_cell_volume   622.410
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.987  0.519  0.004  1.0
  Nb  Nb1  1  0.015  0.005  0.005  1.0
  Nb  Nb2  1  0.502  0.495  0.993  1.0
  Nb  Nb3  1  0.231  0.767  0.750  1.0
  Nb  Nb4  1  0.491  0.988  0.496  1.0
  Nb  Nb5  1  0.503  0.477  0.510  1.0
  Nb  Nb6  1  0.996  0.981  0.495  1.0
  Nb  Nb7  1  0.738  0.263  0.250  1.0
  Tl  Tl8  1  0.736  0.262  0.750  1.0
  Tl  Tl9  1  0.669  0.845  0.753  1.0
  Tl  Tl10  1  0.151  0.328  0.749  1.0
  Tl  Tl11  1  0.004  0.483  0.501  1.0
  Tl  Tl12  1  0.258  0.245  0.244  1.0
  Tl  Tl13  1  0.831  0.729  0.263  1.0
  Tl  Tl14  1  0.507  0.008  0.997  1.0
  Tl  Tl15  1  0.315  0.769  0.243  1.0
  O  O16  1  0.720  0.222  0.971  1.0
  O  O17  1  0.096  0.593  0.849  1.0
  O  O18  1  0.032  0.902  0.657  1.0
  O  O19  1  0.098  0.220  0.965  1.0
  O  O20  1  0.397  0.523  0.660  1.0
  O  O21  1  0.720  0.591  0.975  1.0
  O  O22  1  0.219  0.713  0.468  1.0
  O  O23  1  0.474  0.599  0.843  1.0
  O  O24  1  0.089  0.963  0.847  1.0
  O  O25  1  0.777  0.898  0.538  1.0
  O  O26  1  0.409  0.273  0.530  1.0
  O  O27  1  0.402  0.902  0.656  1.0
  O  O28  1  0.602  0.080  0.344  1.0
  O  O29  1  0.588  0.713  0.472  1.0
  O  O30  1  0.907  0.033  0.157  1.0
  O  O31  1  0.527  0.412  0.160  1.0
  O  O32  1  0.217  0.086  0.471  1.0
  O  O33  1  0.778  0.274  0.534  1.0
  O  O34  1  0.282  0.411  0.032  1.0
  O  O35  1  0.963  0.089  0.347  1.0
  O  O36  1  0.597  0.462  0.346  1.0
  O  O37  1  0.903  0.781  0.038  1.0
  O  O38  1  0.913  0.395  0.157  1.0
  O  O39  1  0.281  0.783  0.031  1.0
[/CIF]
.
The material structure described by TlNbO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(19), one O(2), one O(22), one O(23), one O(4), and one O(6) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(15), one O(22), one O(24), one O(4), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the third Nb site, Nb(3) is bonded to one O(1), one O(16), one O(19), one O(24), one O(6), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the fourth Nb site, Nb(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(17) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the sixth Nb site, Nb(6) is bonded to one O(11), one O(14), one O(18), one O(21), one O(5), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the seventh Nb site, Nb(7) is bonded to one O(10), one O(17), one O(18), one O(20), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the eighth Nb site, Nb(8) is bonded to one O(13), one O(15), one O(16), one O(20), one O(21), and one O(23) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are eight inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(18), one O(3), one O(5), one O(8), and one O(9) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(8) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(5) atom. In the fourth Tl site, Tl(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(17), one O(18), and one O(7) atom. In the fifth Tl site, Tl(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(17), one O(19), one O(20), and one O(23) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(15), and one O(22) atom. In the seventh Tl site, Tl(7) is bonded in a 6-coordinate geometry to one O(1), one O(19), one O(22), one O(24), one O(4), and one O(6) atom. In the eighth Tl site, Tl(8) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(21), one O(24), and one O(7) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nb(2), one Nb(3), one Tl(1), and one Tl(7) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(4), and one Tl(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(4), one Nb(7), and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one Tl(3), and one Tl(7) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(6), one Tl(1), and one Tl(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1), one Nb(3), and one Tl(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(6), one Nb(7), one Tl(4), and one Tl(8) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(4), one Tl(1), and one Tl(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(2), one Nb(4), and one Tl(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(7), one Tl(2), and one Tl(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Nb(5), one Nb(6), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Nb(4), one Nb(5), and one Tl(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(8), one Tl(5), and one Tl(6) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Nb(5), one Nb(6), one Tl(4), and one Tl(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(8), and one Tl(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(8), one Tl(5), and one Tl(8) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(7), one Tl(4), and one Tl(5) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Nb(6), one Nb(7), one Tl(1), and one Tl(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(3), one Tl(5), and one Tl(7) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Nb(7), one Nb(8), one Tl(5), and one Tl(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Nb(6), one Nb(8), and one Tl(8) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one Tl(6), and one Tl(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(8), and one Tl(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Nb(2), one Nb(3), one Tl(7), and one Tl(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.611
_cell_length_b   7.625
_cell_length_c   13.182
_cell_angle_alpha   72.977
_cell_angle_beta   72.605
_cell_angle_gamma   59.963
_symmetry_Int_Tables_number   1
_cell_volume   622.410
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.987  0.519  0.004  1.0
  Nb  Nb1  1  0.015  0.005  0.005  1.0
  Nb  Nb2  1  0.502  0.495  0.993  1.0
  Nb  Nb3  1  0.231  0.767  0.750  1.0
  Nb  Nb4  1  0.491  0.988  0.496  1.0
  Nb  Nb5  1  0.503  0.477  0.510  1.0
  Nb  Nb6  1  0.996  0.981  0.495  1.0
  Nb  Nb7  1  0.738  0.263  0.250  1.0
  Tl  Tl8  1  0.736  0.262  0.750  1.0
  Tl  Tl9  1  0.669  0.845  0.753  1.0
  Tl  Tl10  1  0.151  0.328  0.749  1.0
  Tl  Tl11  1  0.004  0.483  0.501  1.0
  Tl  Tl12  1  0.258  0.245  0.244  1.0
  Tl  Tl13  1  0.831  0.729  0.263  1.0
  Tl  Tl14  1  0.507  0.008  0.997  1.0
  Tl  Tl15  1  0.315  0.769  0.243  1.0
  O  O16  1  0.720  0.222  0.971  1.0
  O  O17  1  0.096  0.593  0.849  1.0
  O  O18  1  0.032  0.902  0.657  1.0
  O  O19  1  0.098  0.220  0.965  1.0
  O  O20  1  0.397  0.523  0.660  1.0
  O  O21  1  0.720  0.591  0.975  1.0
  O  O22  1  0.219  0.713  0.468  1.0
  O  O23  1  0.474  0.599  0.843  1.0
  O  O24  1  0.089  0.963  0.847  1.0
  O  O25  1  0.777  0.898  0.538  1.0
  O  O26  1  0.409  0.273  0.530  1.0
  O  O27  1  0.402  0.902  0.656  1.0
  O  O28  1  0.602  0.080  0.344  1.0
  O  O29  1  0.588  0.713  0.472  1.0
  O  O30  1  0.907  0.033  0.157  1.0
  O  O31  1  0.527  0.412  0.160  1.0
  O  O32  1  0.217  0.086  0.471  1.0
  O  O33  1  0.778  0.274  0.534  1.0
  O  O34  1  0.282  0.411  0.032  1.0
  O  O35  1  0.963  0.089  0.347  1.0
  O  O36  1  0.597  0.462  0.346  1.0
  O  O37  1  0.903  0.781  0.038  1.0
  O  O38  1  0.913  0.395  0.157  1.0
  O  O39  1  0.281  0.783  0.031  1.0
[/CIF]
.