The material structure described by TiPb2Se2O7ClF crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), one O(6), two equivalent O(7), and one F(1) atom to form corner-sharing TiO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one Cl(1) atom. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Pb(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one Se(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ti(1), one Pb(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. Cl(1) is bonded in a distorted T-shaped geometry to one Pb(1) and two equivalent Pb(2) atoms. F(1) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF card [CIF]
data_TiPb2Se2ClO7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   8.477
_cell_length_c   10.951
_cell_angle_alpha   111.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.958
_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
  Ti  Ti0  1  0.021  0.651  0.043  1.0
  Ti  Ti1  1  0.521  0.349  0.957  1.0
  Pb  Pb2  1  0.563  0.833  0.810  1.0
  Pb  Pb3  1  0.063  0.167  0.190  1.0
  Pb  Pb4  1  0.520  0.292  0.504  1.0
  Pb  Pb5  1  0.020  0.708  0.496  1.0
  Se  Se6  1  0.023  0.126  0.809  1.0
  Se  Se7  1  0.523  0.874  0.191  1.0
  Se  Se8  1  0.015  0.509  0.722  1.0
  Se  Se9  1  0.515  0.491  0.278  1.0
  Cl  Cl10  1  0.499  0.875  0.550  1.0
  Cl  Cl11  1  0.999  0.125  0.450  1.0
  O  O12  1  0.797  0.168  0.931  1.0
  O  O13  1  0.297  0.832  0.069  1.0
  O  O14  1  0.289  0.122  0.896  1.0
  O  O15  1  0.789  0.878  0.104  1.0
  O  O16  1  0.969  0.912  0.733  1.0
  O  O17  1  0.469  0.088  0.267  1.0
  O  O18  1  0.789  0.559  0.630  1.0
  O  O19  1  0.289  0.441  0.370  1.0
  O  O20  1  0.267  0.579  0.663  1.0
  O  O21  1  0.767  0.421  0.337  1.0
  O  O22  1  0.953  0.676  0.871  1.0
  O  O23  1  0.453  0.324  0.129  1.0
  O  O24  1  0.224  0.473  0.968  1.0
  O  O25  1  0.724  0.527  0.032  1.0
  F  F26  1  0.068  0.678  0.222  1.0
  F  F27  1  0.568  0.322  0.778  1.0
[/CIF]
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The material structure described by TiPb2Se2O7ClF crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), one O(6), two equivalent O(7), and one F(1) atom to form corner-sharing TiO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one Cl(1) atom. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Pb(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one Se(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ti(1), one Pb(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. Cl(1) is bonded in a distorted T-shaped geometry to one Pb(1) and two equivalent Pb(2) atoms. F(1) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF card [CIF]
data_TiPb2Se2ClO7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   8.477
_cell_length_c   10.951
_cell_angle_alpha   111.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.958
_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
  Ti  Ti0  1  0.021  0.651  0.043  1.0
  Ti  Ti1  1  0.521  0.349  0.957  1.0
  Pb  Pb2  1  0.563  0.833  0.810  1.0
  Pb  Pb3  1  0.063  0.167  0.190  1.0
  Pb  Pb4  1  0.520  0.292  0.504  1.0
  Pb  Pb5  1  0.020  0.708  0.496  1.0
  Se  Se6  1  0.023  0.126  0.809  1.0
  Se  Se7  1  0.523  0.874  0.191  1.0
  Se  Se8  1  0.015  0.509  0.722  1.0
  Se  Se9  1  0.515  0.491  0.278  1.0
  Cl  Cl10  1  0.499  0.875  0.550  1.0
  Cl  Cl11  1  0.999  0.125  0.450  1.0
  O  O12  1  0.797  0.168  0.931  1.0
  O  O13  1  0.297  0.832  0.069  1.0
  O  O14  1  0.289  0.122  0.896  1.0
  O  O15  1  0.789  0.878  0.104  1.0
  O  O16  1  0.969  0.912  0.733  1.0
  O  O17  1  0.469  0.088  0.267  1.0
  O  O18  1  0.789  0.559  0.630  1.0
  O  O19  1  0.289  0.441  0.370  1.0
  O  O20  1  0.267  0.579  0.663  1.0
  O  O21  1  0.767  0.421  0.337  1.0
  O  O22  1  0.953  0.676  0.871  1.0
  O  O23  1  0.453  0.324  0.129  1.0
  O  O24  1  0.224  0.473  0.968  1.0
  O  O25  1  0.724  0.527  0.032  1.0
  F  F26  1  0.068  0.678  0.222  1.0
  F  F27  1  0.568  0.322  0.778  1.0
[/CIF]
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