The crystal structure described by Zr3Ti(PbO3)4 is Brookite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(6) atom. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(7) and two equivalent O(3) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Pb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.728
_cell_length_b   4.250
_cell_length_c   5.937
_cell_angle_alpha   88.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.876
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.246  0.031  0.527  1.0
  Zr  Zr1  1  0.500  0.031  0.029  1.0
  Zr  Zr2  1  0.754  0.031  0.527  1.0
  Ti  Ti3  1  0.000  0.054  0.031  1.0
  Pb  Pb4  1  0.500  0.583  0.578  1.0
  Pb  Pb5  1  0.760  0.587  0.072  1.0
  Pb  Pb6  1  0.000  0.581  0.586  1.0
  Pb  Pb7  1  0.240  0.587  0.072  1.0
  O  O8  1  0.621  0.987  0.745  1.0
  O  O9  1  0.878  0.987  0.239  1.0
  O  O10  1  0.116  0.979  0.765  1.0
  O  O11  1  0.365  0.985  0.249  1.0
  O  O12  1  0.379  0.987  0.745  1.0
  O  O13  1  0.635  0.985  0.249  1.0
  O  O14  1  0.884  0.979  0.765  1.0
  O  O15  1  0.122  0.987  0.239  1.0
  O  O16  1  0.500  0.512  0.984  1.0
  O  O17  1  0.758  0.512  0.487  1.0
  O  O18  1  0.000  0.479  0.000  1.0
  O  O19  1  0.242  0.512  0.487  1.0
[/CIF]
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The crystal structure described by Zr3Ti(PbO3)4 is Brookite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(6) atom. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(7) and two equivalent O(3) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Pb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.728
_cell_length_b   4.250
_cell_length_c   5.937
_cell_angle_alpha   88.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.876
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.246  0.031  0.527  1.0
  Zr  Zr1  1  0.500  0.031  0.029  1.0
  Zr  Zr2  1  0.754  0.031  0.527  1.0
  Ti  Ti3  1  0.000  0.054  0.031  1.0
  Pb  Pb4  1  0.500  0.583  0.578  1.0
  Pb  Pb5  1  0.760  0.587  0.072  1.0
  Pb  Pb6  1  0.000  0.581  0.586  1.0
  Pb  Pb7  1  0.240  0.587  0.072  1.0
  O  O8  1  0.621  0.987  0.745  1.0
  O  O9  1  0.878  0.987  0.239  1.0
  O  O10  1  0.116  0.979  0.765  1.0
  O  O11  1  0.365  0.985  0.249  1.0
  O  O12  1  0.379  0.987  0.745  1.0
  O  O13  1  0.635  0.985  0.249  1.0
  O  O14  1  0.884  0.979  0.765  1.0
  O  O15  1  0.122  0.987  0.239  1.0
  O  O16  1  0.500  0.512  0.984  1.0
  O  O17  1  0.758  0.512  0.487  1.0
  O  O18  1  0.000  0.479  0.000  1.0
  O  O19  1  0.242  0.512  0.487  1.0
[/CIF]
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