The structure described by PbTi3O7 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), one O(7), and three equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with five equivalent Pb(1)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-23°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Pb(1)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Pb(1) is bonded to two equivalent O(7) and three equivalent O(4) atoms to form distorted PbO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, and edges with four equivalent Pb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 54-78°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ti(1) and three equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing OTiPb3 tetrahedra. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Ti(1), one Ti(3), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3PbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   6.610
_cell_length_c   10.761
_cell_angle_alpha   81.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.629
_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  0.250  0.449  0.899  1.0
  Ti  Ti1  1  0.750  0.551  0.101  1.0
  Ti  Ti2  1  0.250  0.307  0.565  1.0
  Ti  Ti3  1  0.750  0.693  0.435  1.0
  Ti  Ti4  1  0.250  0.747  0.655  1.0
  Ti  Ti5  1  0.750  0.253  0.345  1.0
  Pb  Pb6  1  0.250  0.995  0.150  1.0
  Pb  Pb7  1  0.750  0.005  0.850  1.0
  O  O8  1  0.250  0.525  0.074  1.0
  O  O9  1  0.750  0.475  0.926  1.0
  O  O10  1  0.250  0.256  0.383  1.0
  O  O11  1  0.750  0.744  0.617  1.0
  O  O12  1  0.250  0.644  0.479  1.0
  O  O13  1  0.750  0.356  0.521  1.0
  O  O14  1  0.250  0.167  0.944  1.0
  O  O15  1  0.750  0.833  0.056  1.0
  O  O16  1  0.250  0.045  0.629  1.0
  O  O17  1  0.750  0.955  0.371  1.0
  O  O18  1  0.250  0.435  0.714  1.0
  O  O19  1  0.750  0.565  0.286  1.0
  O  O20  1  0.250  0.750  0.825  1.0
  O  O21  1  0.750  0.250  0.175  1.0
[/CIF]
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The structure described by PbTi3O7 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), one O(7), and three equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with five equivalent Pb(1)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-23°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Pb(1)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Pb(1) is bonded to two equivalent O(7) and three equivalent O(4) atoms to form distorted PbO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, and edges with four equivalent Pb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 54-78°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ti(1) and three equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing OTiPb3 tetrahedra. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Ti(1), one Ti(3), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3PbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   6.610
_cell_length_c   10.761
_cell_angle_alpha   81.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.629
_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  0.250  0.449  0.899  1.0
  Ti  Ti1  1  0.750  0.551  0.101  1.0
  Ti  Ti2  1  0.250  0.307  0.565  1.0
  Ti  Ti3  1  0.750  0.693  0.435  1.0
  Ti  Ti4  1  0.250  0.747  0.655  1.0
  Ti  Ti5  1  0.750  0.253  0.345  1.0
  Pb  Pb6  1  0.250  0.995  0.150  1.0
  Pb  Pb7  1  0.750  0.005  0.850  1.0
  O  O8  1  0.250  0.525  0.074  1.0
  O  O9  1  0.750  0.475  0.926  1.0
  O  O10  1  0.250  0.256  0.383  1.0
  O  O11  1  0.750  0.744  0.617  1.0
  O  O12  1  0.250  0.644  0.479  1.0
  O  O13  1  0.750  0.356  0.521  1.0
  O  O14  1  0.250  0.167  0.944  1.0
  O  O15  1  0.750  0.833  0.056  1.0
  O  O16  1  0.250  0.045  0.629  1.0
  O  O17  1  0.750  0.955  0.371  1.0
  O  O18  1  0.250  0.435  0.714  1.0
  O  O19  1  0.750  0.565  0.286  1.0
  O  O20  1  0.250  0.750  0.825  1.0
  O  O21  1  0.750  0.250  0.175  1.0
[/CIF]
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