The crystal structure described by ZrTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmm2 space group. Zr(1) is bonded in a 6-coordinate geometry to two equivalent O(6) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the third Pb site, Pb(3) is bonded in a 8-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Ti(2), one Pb(1), and one Pb(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) and two equivalent Pb(3) atoms. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one Ti(2) and three equivalent Pb(3) atoms. In the sixth O site, O(5) is bonded in a single-bond geometry to one Ti(1) and one Pb(3) atom. is represented by the CIF file [CIF]
data_ZrTi4(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.229
_cell_length_b   14.229
_cell_length_c   4.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   157.405
_symmetry_Int_Tables_number   1
_cell_volume   348.506
_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  0.500  0.500  0.536  1.0
  Ti  Ti1  1  0.103  0.897  0.530  1.0
  Ti  Ti2  1  0.897  0.103  0.530  1.0
  Ti  Ti3  1  0.299  0.701  0.529  1.0
  Ti  Ti4  1  0.701  0.299  0.529  1.0
  Pb  Pb5  1  0.604  0.396  0.979  1.0
  Pb  Pb6  1  0.000  0.000  0.979  1.0
  Pb  Pb7  1  0.396  0.604  0.979  1.0
  Pb  Pb8  1  0.799  0.201  0.977  1.0
  Pb  Pb9  1  0.201  0.799  0.977  1.0
  O  O10  1  0.403  0.099  0.629  1.0
  O  O11  1  0.597  0.901  0.629  1.0
  O  O12  1  0.000  0.500  0.626  1.0
  O  O13  1  0.813  0.707  0.628  1.0
  O  O14  1  0.187  0.293  0.628  1.0
  O  O15  1  0.500  0.000  0.626  1.0
  O  O16  1  0.707  0.813  0.628  1.0
  O  O17  1  0.099  0.403  0.629  1.0
  O  O18  1  0.901  0.597  0.629  1.0
  O  O19  1  0.293  0.187  0.628  1.0
  O  O20  1  0.700  0.300  0.135  1.0
  O  O21  1  0.897  0.103  0.136  1.0
  O  O22  1  0.300  0.700  0.135  1.0
  O  O23  1  0.103  0.897  0.136  1.0
  O  O24  1  0.500  0.500  0.091  1.0
[/CIF]
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The crystal structure described by ZrTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmm2 space group. Zr(1) is bonded in a 6-coordinate geometry to two equivalent O(6) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the third Pb site, Pb(3) is bonded in a 8-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Ti(2), one Pb(1), and one Pb(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) and two equivalent Pb(3) atoms. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one Ti(2) and three equivalent Pb(3) atoms. In the sixth O site, O(5) is bonded in a single-bond geometry to one Ti(1) and one Pb(3) atom. is represented by the CIF file [CIF]
data_ZrTi4(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.229
_cell_length_b   14.229
_cell_length_c   4.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   157.405
_symmetry_Int_Tables_number   1
_cell_volume   348.506
_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  0.500  0.500  0.536  1.0
  Ti  Ti1  1  0.103  0.897  0.530  1.0
  Ti  Ti2  1  0.897  0.103  0.530  1.0
  Ti  Ti3  1  0.299  0.701  0.529  1.0
  Ti  Ti4  1  0.701  0.299  0.529  1.0
  Pb  Pb5  1  0.604  0.396  0.979  1.0
  Pb  Pb6  1  0.000  0.000  0.979  1.0
  Pb  Pb7  1  0.396  0.604  0.979  1.0
  Pb  Pb8  1  0.799  0.201  0.977  1.0
  Pb  Pb9  1  0.201  0.799  0.977  1.0
  O  O10  1  0.403  0.099  0.629  1.0
  O  O11  1  0.597  0.901  0.629  1.0
  O  O12  1  0.000  0.500  0.626  1.0
  O  O13  1  0.813  0.707  0.628  1.0
  O  O14  1  0.187  0.293  0.628  1.0
  O  O15  1  0.500  0.000  0.626  1.0
  O  O16  1  0.707  0.813  0.628  1.0
  O  O17  1  0.099  0.403  0.629  1.0
  O  O18  1  0.901  0.597  0.629  1.0
  O  O19  1  0.293  0.187  0.628  1.0
  O  O20  1  0.700  0.300  0.135  1.0
  O  O21  1  0.897  0.103  0.136  1.0
  O  O22  1  0.300  0.700  0.135  1.0
  O  O23  1  0.103  0.897  0.136  1.0
  O  O24  1  0.500  0.500  0.091  1.0
[/CIF]
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