The compound described by HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Hf(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(7), one O(8), and two equivalent O(5) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), one O(8), one O(9), and two equivalent O(6) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(7) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(8) atoms. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to two equivalent O(6) and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Pb(1), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Pb(2), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Hf(1), one Ti(1), and two equivalent Pb(1) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Ti(2), and two equivalent Pb(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_HfTi4(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.971
_cell_length_b   19.705
_cell_length_c   4.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.089
_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
  Hf  Hf0  1  0.500  0.100  0.536  1.0
  Ti  Ti1  1  0.500  0.302  0.525  1.0
  Ti  Ti2  1  0.500  0.500  0.524  1.0
  Ti  Ti3  1  0.500  0.700  0.524  1.0
  Ti  Ti4  1  0.500  0.898  0.525  1.0
  Pb  Pb5  1  0.000  0.997  0.986  1.0
  Pb  Pb6  1  0.000  0.203  0.986  1.0
  Pb  Pb7  1  0.000  0.401  0.977  1.0
  Pb  Pb8  1  0.000  0.600  0.976  1.0
  Pb  Pb9  1  0.000  0.799  0.977  1.0
  O  O10  1  0.500  0.100  0.079  1.0
  O  O11  1  0.500  0.301  0.116  1.0
  O  O12  1  0.500  0.500  0.118  1.0
  O  O13  1  0.500  0.700  0.118  1.0
  O  O14  1  0.500  0.899  0.116  1.0
  O  O15  1  0.000  0.100  0.621  1.0
  O  O16  1  0.000  0.301  0.613  1.0
  O  O17  1  0.000  0.500  0.613  1.0
  O  O18  1  0.000  0.700  0.613  1.0
  O  O19  1  0.000  0.899  0.613  1.0
  O  O20  1  0.500  0.995  0.614  1.0
  O  O21  1  0.500  0.205  0.614  1.0
  O  O22  1  0.500  0.401  0.615  1.0
  O  O23  1  0.500  0.600  0.614  1.0
  O  O24  1  0.500  0.799  0.615  1.0
[/CIF]
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The compound described by HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Hf(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(7), one O(8), and two equivalent O(5) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), one O(8), one O(9), and two equivalent O(6) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(7) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(8) atoms. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to two equivalent O(6) and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Pb(1), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Pb(2), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Hf(1), one Ti(1), and two equivalent Pb(1) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Ti(2), and two equivalent Pb(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_HfTi4(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.971
_cell_length_b   19.705
_cell_length_c   4.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.089
_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
  Hf  Hf0  1  0.500  0.100  0.536  1.0
  Ti  Ti1  1  0.500  0.302  0.525  1.0
  Ti  Ti2  1  0.500  0.500  0.524  1.0
  Ti  Ti3  1  0.500  0.700  0.524  1.0
  Ti  Ti4  1  0.500  0.898  0.525  1.0
  Pb  Pb5  1  0.000  0.997  0.986  1.0
  Pb  Pb6  1  0.000  0.203  0.986  1.0
  Pb  Pb7  1  0.000  0.401  0.977  1.0
  Pb  Pb8  1  0.000  0.600  0.976  1.0
  Pb  Pb9  1  0.000  0.799  0.977  1.0
  O  O10  1  0.500  0.100  0.079  1.0
  O  O11  1  0.500  0.301  0.116  1.0
  O  O12  1  0.500  0.500  0.118  1.0
  O  O13  1  0.500  0.700  0.118  1.0
  O  O14  1  0.500  0.899  0.116  1.0
  O  O15  1  0.000  0.100  0.621  1.0
  O  O16  1  0.000  0.301  0.613  1.0
  O  O17  1  0.000  0.500  0.613  1.0
  O  O18  1  0.000  0.700  0.613  1.0
  O  O19  1  0.000  0.899  0.613  1.0
  O  O20  1  0.500  0.995  0.614  1.0
  O  O21  1  0.500  0.205  0.614  1.0
  O  O22  1  0.500  0.401  0.615  1.0
  O  O23  1  0.500  0.600  0.614  1.0
  O  O24  1  0.500  0.799  0.615  1.0
[/CIF]
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