The material described by TiNbTlO5 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Tl(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(1), one Nb(1), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to three equivalent Ti(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTi3Nb trigonal pyramids. In the fifth O site, O(5) is bonded in a single-bond geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TiNbTlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   6.528
_cell_length_c   19.197
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.187
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.250  0.317  0.967  1.0
  Ti  Ti1  1  0.250  0.817  0.533  1.0
  Ti  Ti2  1  0.750  0.683  0.033  1.0
  Ti  Ti3  1  0.750  0.183  0.467  1.0
  Nb  Nb4  1  0.250  0.772  0.893  1.0
  Nb  Nb5  1  0.250  0.272  0.607  1.0
  Nb  Nb6  1  0.750  0.228  0.107  1.0
  Nb  Nb7  1  0.750  0.728  0.393  1.0
  Tl  Tl8  1  0.250  0.771  0.196  1.0
  Tl  Tl9  1  0.250  0.271  0.304  1.0
  Tl  Tl10  1  0.750  0.229  0.804  1.0
  Tl  Tl11  1  0.750  0.729  0.696  1.0
  O  O12  1  0.250  0.241  0.078  1.0
  O  O13  1  0.250  0.741  0.422  1.0
  O  O14  1  0.750  0.759  0.922  1.0
  O  O15  1  0.750  0.259  0.578  1.0
  O  O16  1  0.250  0.464  0.883  1.0
  O  O17  1  0.250  0.964  0.617  1.0
  O  O18  1  0.750  0.536  0.117  1.0
  O  O19  1  0.750  0.036  0.383  1.0
  O  O20  1  0.250  0.064  0.929  1.0
  O  O21  1  0.250  0.564  0.571  1.0
  O  O22  1  0.750  0.936  0.071  1.0
  O  O23  1  0.750  0.436  0.429  1.0
  O  O24  1  0.250  0.645  0.010  1.0
  O  O25  1  0.250  0.145  0.490  1.0
  O  O26  1  0.750  0.355  0.990  1.0
  O  O27  1  0.750  0.855  0.510  1.0
  O  O28  1  0.250  0.832  0.801  1.0
  O  O29  1  0.250  0.332  0.699  1.0
  O  O30  1  0.750  0.168  0.199  1.0
  O  O31  1  0.750  0.668  0.301  1.0
[/CIF]
.
The material described by TiNbTlO5 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Tl(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(1), one Nb(1), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to three equivalent Ti(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTi3Nb trigonal pyramids. In the fifth O site, O(5) is bonded in a single-bond geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TiNbTlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   6.528
_cell_length_c   19.197
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.187
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.250  0.317  0.967  1.0
  Ti  Ti1  1  0.250  0.817  0.533  1.0
  Ti  Ti2  1  0.750  0.683  0.033  1.0
  Ti  Ti3  1  0.750  0.183  0.467  1.0
  Nb  Nb4  1  0.250  0.772  0.893  1.0
  Nb  Nb5  1  0.250  0.272  0.607  1.0
  Nb  Nb6  1  0.750  0.228  0.107  1.0
  Nb  Nb7  1  0.750  0.728  0.393  1.0
  Tl  Tl8  1  0.250  0.771  0.196  1.0
  Tl  Tl9  1  0.250  0.271  0.304  1.0
  Tl  Tl10  1  0.750  0.229  0.804  1.0
  Tl  Tl11  1  0.750  0.729  0.696  1.0
  O  O12  1  0.250  0.241  0.078  1.0
  O  O13  1  0.250  0.741  0.422  1.0
  O  O14  1  0.750  0.759  0.922  1.0
  O  O15  1  0.750  0.259  0.578  1.0
  O  O16  1  0.250  0.464  0.883  1.0
  O  O17  1  0.250  0.964  0.617  1.0
  O  O18  1  0.750  0.536  0.117  1.0
  O  O19  1  0.750  0.036  0.383  1.0
  O  O20  1  0.250  0.064  0.929  1.0
  O  O21  1  0.250  0.564  0.571  1.0
  O  O22  1  0.750  0.936  0.071  1.0
  O  O23  1  0.750  0.436  0.429  1.0
  O  O24  1  0.250  0.645  0.010  1.0
  O  O25  1  0.250  0.145  0.490  1.0
  O  O26  1  0.750  0.355  0.990  1.0
  O  O27  1  0.750  0.855  0.510  1.0
  O  O28  1  0.250  0.832  0.801  1.0
  O  O29  1  0.250  0.332  0.699  1.0
  O  O30  1  0.750  0.168  0.199  1.0
  O  O31  1  0.750  0.668  0.301  1.0
[/CIF]
.