The compound described by PbTiP2O8 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Pb(1)O8 hexagonal bipyramids. Pb(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Pb(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Pb(1)O8 hexagonal bipyramids, corners with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Pb(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 27-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Pb(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TiP2PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.835
_cell_length_b   8.835
_cell_length_c   8.321
_cell_angle_alpha   65.192
_cell_angle_beta   65.192
_cell_angle_gamma   34.451
_symmetry_Int_Tables_number   1
_cell_volume   330.101
_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  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.617  0.095  0.258  1.0
  P  P3  1  0.905  0.383  0.242  1.0
  P  P4  1  0.383  0.905  0.742  1.0
  P  P5  1  0.095  0.617  0.758  1.0
  Pb  Pb6  1  0.673  0.327  0.750  1.0
  Pb  Pb7  1  0.327  0.673  0.250  1.0
  O  O8  1  0.374  0.291  0.400  1.0
  O  O9  1  0.709  0.626  0.100  1.0
  O  O10  1  0.626  0.709  0.600  1.0
  O  O11  1  0.291  0.374  0.900  1.0
  O  O12  1  0.663  0.237  0.113  1.0
  O  O13  1  0.763  0.337  0.387  1.0
  O  O14  1  0.337  0.763  0.887  1.0
  O  O15  1  0.237  0.663  0.613  1.0
  O  O16  1  0.873  0.830  0.354  1.0
  O  O17  1  0.170  0.127  0.146  1.0
  O  O18  1  0.127  0.170  0.646  1.0
  O  O19  1  0.830  0.873  0.854  1.0
  O  O20  1  0.553  0.019  0.186  1.0
  O  O21  1  0.981  0.447  0.314  1.0
  O  O22  1  0.447  0.981  0.814  1.0
  O  O23  1  0.019  0.553  0.686  1.0
[/CIF]
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The compound described by PbTiP2O8 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Pb(1)O8 hexagonal bipyramids. Pb(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Pb(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Pb(1)O8 hexagonal bipyramids, corners with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Pb(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 27-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Pb(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TiP2PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.835
_cell_length_b   8.835
_cell_length_c   8.321
_cell_angle_alpha   65.192
_cell_angle_beta   65.192
_cell_angle_gamma   34.451
_symmetry_Int_Tables_number   1
_cell_volume   330.101
_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  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.617  0.095  0.258  1.0
  P  P3  1  0.905  0.383  0.242  1.0
  P  P4  1  0.383  0.905  0.742  1.0
  P  P5  1  0.095  0.617  0.758  1.0
  Pb  Pb6  1  0.673  0.327  0.750  1.0
  Pb  Pb7  1  0.327  0.673  0.250  1.0
  O  O8  1  0.374  0.291  0.400  1.0
  O  O9  1  0.709  0.626  0.100  1.0
  O  O10  1  0.626  0.709  0.600  1.0
  O  O11  1  0.291  0.374  0.900  1.0
  O  O12  1  0.663  0.237  0.113  1.0
  O  O13  1  0.763  0.337  0.387  1.0
  O  O14  1  0.337  0.763  0.887  1.0
  O  O15  1  0.237  0.663  0.613  1.0
  O  O16  1  0.873  0.830  0.354  1.0
  O  O17  1  0.170  0.127  0.146  1.0
  O  O18  1  0.127  0.170  0.646  1.0
  O  O19  1  0.830  0.873  0.854  1.0
  O  O20  1  0.553  0.019  0.186  1.0
  O  O21  1  0.981  0.447  0.314  1.0
  O  O22  1  0.447  0.981  0.814  1.0
  O  O23  1  0.019  0.553  0.686  1.0
[/CIF]
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