The compound described by TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent Cl(5), and two equivalent Cl(7) atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent Nb(1)Cl4O square pyramids and edges with two equivalent Ti(2)Cl4O2 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent Cl(5), and two equivalent Cl(7) atoms to form TiCl4O2 octahedra that share corners with two equivalent Nb(2)Cl4O square pyramids and edges with two equivalent Ti(1)Cl4O2 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted NbCl4O square pyramids that share  a cornercorner with one Ti(1)Cl4O2 octahedra,  a cornercorner with one Nb(1)Cl4O square pyramid, and corners with two equivalent Nb(2)Cl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. In the second Nb site, Nb(2) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(6), and one Cl(8) atom to form distorted NbCl4O square pyramids that share  a cornercorner with one Ti(2)Cl4O2 octahedra,  a cornercorner with one Nb(2)Cl4O square pyramid, and corners with two equivalent Nb(1)Cl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one Cl(4), one Cl(5), and one Cl(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to one Nb(1) and one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Nb(3) atom. In the sixth Cl site, Cl(6) is bonded in a distorted L-shaped geometry to one Nb(2) and one Nb(3) atom. In the seventh Cl site, Cl(7) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the eighth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_TiNb3Cl7O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   12.750
_cell_angle_alpha   86.252
_cell_angle_beta   86.252
_cell_angle_gamma   98.297
_symmetry_Int_Tables_number   1
_cell_volume   1207.714
_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  0.890  0.110  0.750  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.110  0.890  0.250  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Nb  Nb4  1  0.553  0.174  0.892  1.0
  Nb  Nb5  1  0.905  0.365  0.392  1.0
  Nb  Nb6  1  0.665  0.926  0.939  1.0
  Nb  Nb7  1  0.174  0.553  0.392  1.0
  Nb  Nb8  1  0.926  0.665  0.439  1.0
  Nb  Nb9  1  0.074  0.335  0.561  1.0
  Nb  Nb10  1  0.447  0.826  0.108  1.0
  Nb  Nb11  1  0.095  0.635  0.608  1.0
  Nb  Nb12  1  0.826  0.447  0.608  1.0
  Nb  Nb13  1  0.365  0.905  0.892  1.0
  Nb  Nb14  1  0.335  0.074  0.061  1.0
  Nb  Nb15  1  0.635  0.095  0.108  1.0
  Cl  Cl16  1  0.683  0.296  0.497  1.0
  Cl  Cl17  1  0.385  0.615  0.250  1.0
  Cl  Cl18  1  0.581  0.913  0.251  1.0
  Cl  Cl19  1  0.361  0.298  0.952  1.0
  Cl  Cl20  1  0.877  0.906  0.351  1.0
  Cl  Cl21  1  0.702  0.639  0.548  1.0
  Cl  Cl22  1  0.450  0.208  0.197  1.0
  Cl  Cl23  1  0.615  0.385  0.750  1.0
  Cl  Cl24  1  0.792  0.550  0.303  1.0
  Cl  Cl25  1  0.018  0.215  0.889  1.0
  Cl  Cl26  1  0.639  0.702  0.048  1.0
  Cl  Cl27  1  0.208  0.450  0.697  1.0
  Cl  Cl28  1  0.792  0.208  0.250  1.0
  Cl  Cl29  1  0.785  0.982  0.611  1.0
  Cl  Cl30  1  0.704  0.317  0.003  1.0
  Cl  Cl31  1  0.906  0.877  0.851  1.0
  Cl  Cl32  1  0.982  0.785  0.111  1.0
  Cl  Cl33  1  0.296  0.683  0.997  1.0
  Cl  Cl34  1  0.087  0.419  0.249  1.0
  Cl  Cl35  1  0.419  0.087  0.749  1.0
  Cl  Cl36  1  0.913  0.581  0.751  1.0
  Cl  Cl37  1  0.094  0.123  0.149  1.0
  Cl  Cl38  1  0.550  0.792  0.803  1.0
  Cl  Cl39  1  0.123  0.094  0.649  1.0
  Cl  Cl40  1  0.298  0.361  0.452  1.0
  Cl  Cl41  1  0.215  0.018  0.389  1.0
  Cl  Cl42  1  0.317  0.704  0.503  1.0
  Cl  Cl43  1  0.208  0.792  0.750  1.0
  O  O44  1  0.197  0.982  0.958  1.0
  O  O45  1  0.982  0.197  0.458  1.0
  O  O46  1  0.098  0.721  0.330  1.0
  O  O47  1  0.279  0.902  0.170  1.0
  O  O48  1  0.721  0.098  0.830  1.0
  O  O49  1  0.018  0.803  0.542  1.0
  O  O50  1  0.902  0.279  0.670  1.0
  O  O51  1  0.803  0.018  0.042  1.0
[/CIF]
.
The compound described by TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent Cl(5), and two equivalent Cl(7) atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent Nb(1)Cl4O square pyramids and edges with two equivalent Ti(2)Cl4O2 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent Cl(5), and two equivalent Cl(7) atoms to form TiCl4O2 octahedra that share corners with two equivalent Nb(2)Cl4O square pyramids and edges with two equivalent Ti(1)Cl4O2 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted NbCl4O square pyramids that share  a cornercorner with one Ti(1)Cl4O2 octahedra,  a cornercorner with one Nb(1)Cl4O square pyramid, and corners with two equivalent Nb(2)Cl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. In the second Nb site, Nb(2) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(6), and one Cl(8) atom to form distorted NbCl4O square pyramids that share  a cornercorner with one Ti(2)Cl4O2 octahedra,  a cornercorner with one Nb(2)Cl4O square pyramid, and corners with two equivalent Nb(1)Cl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one Cl(4), one Cl(5), and one Cl(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to one Nb(1) and one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Nb(3) atom. In the sixth Cl site, Cl(6) is bonded in a distorted L-shaped geometry to one Nb(2) and one Nb(3) atom. In the seventh Cl site, Cl(7) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the eighth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_TiNb3Cl7O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   12.750
_cell_angle_alpha   86.252
_cell_angle_beta   86.252
_cell_angle_gamma   98.297
_symmetry_Int_Tables_number   1
_cell_volume   1207.714
_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  0.890  0.110  0.750  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.110  0.890  0.250  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Nb  Nb4  1  0.553  0.174  0.892  1.0
  Nb  Nb5  1  0.905  0.365  0.392  1.0
  Nb  Nb6  1  0.665  0.926  0.939  1.0
  Nb  Nb7  1  0.174  0.553  0.392  1.0
  Nb  Nb8  1  0.926  0.665  0.439  1.0
  Nb  Nb9  1  0.074  0.335  0.561  1.0
  Nb  Nb10  1  0.447  0.826  0.108  1.0
  Nb  Nb11  1  0.095  0.635  0.608  1.0
  Nb  Nb12  1  0.826  0.447  0.608  1.0
  Nb  Nb13  1  0.365  0.905  0.892  1.0
  Nb  Nb14  1  0.335  0.074  0.061  1.0
  Nb  Nb15  1  0.635  0.095  0.108  1.0
  Cl  Cl16  1  0.683  0.296  0.497  1.0
  Cl  Cl17  1  0.385  0.615  0.250  1.0
  Cl  Cl18  1  0.581  0.913  0.251  1.0
  Cl  Cl19  1  0.361  0.298  0.952  1.0
  Cl  Cl20  1  0.877  0.906  0.351  1.0
  Cl  Cl21  1  0.702  0.639  0.548  1.0
  Cl  Cl22  1  0.450  0.208  0.197  1.0
  Cl  Cl23  1  0.615  0.385  0.750  1.0
  Cl  Cl24  1  0.792  0.550  0.303  1.0
  Cl  Cl25  1  0.018  0.215  0.889  1.0
  Cl  Cl26  1  0.639  0.702  0.048  1.0
  Cl  Cl27  1  0.208  0.450  0.697  1.0
  Cl  Cl28  1  0.792  0.208  0.250  1.0
  Cl  Cl29  1  0.785  0.982  0.611  1.0
  Cl  Cl30  1  0.704  0.317  0.003  1.0
  Cl  Cl31  1  0.906  0.877  0.851  1.0
  Cl  Cl32  1  0.982  0.785  0.111  1.0
  Cl  Cl33  1  0.296  0.683  0.997  1.0
  Cl  Cl34  1  0.087  0.419  0.249  1.0
  Cl  Cl35  1  0.419  0.087  0.749  1.0
  Cl  Cl36  1  0.913  0.581  0.751  1.0
  Cl  Cl37  1  0.094  0.123  0.149  1.0
  Cl  Cl38  1  0.550  0.792  0.803  1.0
  Cl  Cl39  1  0.123  0.094  0.649  1.0
  Cl  Cl40  1  0.298  0.361  0.452  1.0
  Cl  Cl41  1  0.215  0.018  0.389  1.0
  Cl  Cl42  1  0.317  0.704  0.503  1.0
  Cl  Cl43  1  0.208  0.792  0.750  1.0
  O  O44  1  0.197  0.982  0.958  1.0
  O  O45  1  0.982  0.197  0.458  1.0
  O  O46  1  0.098  0.721  0.330  1.0
  O  O47  1  0.279  0.902  0.170  1.0
  O  O48  1  0.721  0.098  0.830  1.0
  O  O49  1  0.018  0.803  0.542  1.0
  O  O50  1  0.902  0.279  0.670  1.0
  O  O51  1  0.803  0.018  0.042  1.0
[/CIF]
.