The material described by PrTi2ZnO6 crystallizes in the orthorhombic Pmn2_1 space group. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. Zn(1) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Pr(1), two equivalent Ti(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Pr(1), two equivalent Ti(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_PrTi2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.641
_cell_length_c   7.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.289
_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
  Pr  Pr0  1  0.015  0.690  0.000  1.0
  Pr  Pr1  1  0.515  0.310  0.500  1.0
  Ti  Ti2  1  0.004  0.227  0.748  1.0
  Ti  Ti3  1  0.004  0.227  0.252  1.0
  Ti  Ti4  1  0.504  0.773  0.248  1.0
  Ti  Ti5  1  0.504  0.773  0.752  1.0
  Zn  Zn6  1  0.506  0.296  0.000  1.0
  Zn  Zn7  1  0.006  0.704  0.500  1.0
  O  O8  1  0.078  0.234  0.500  1.0
  O  O9  1  0.203  0.958  0.797  1.0
  O  O10  1  0.203  0.958  0.203  1.0
  O  O11  1  0.306  0.443  0.195  1.0
  O  O12  1  0.306  0.443  0.805  1.0
  O  O13  1  0.373  0.727  0.500  1.0
  O  O14  1  0.578  0.766  0.000  1.0
  O  O15  1  0.703  0.042  0.703  1.0
  O  O16  1  0.703  0.042  0.297  1.0
  O  O17  1  0.806  0.557  0.695  1.0
  O  O18  1  0.806  0.557  0.305  1.0
  O  O19  1  0.873  0.273  0.000  1.0
[/CIF]
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The material described by PrTi2ZnO6 crystallizes in the orthorhombic Pmn2_1 space group. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. Zn(1) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Pr(1), two equivalent Ti(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Pr(1), two equivalent Ti(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_PrTi2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.641
_cell_length_c   7.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.289
_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
  Pr  Pr0  1  0.015  0.690  0.000  1.0
  Pr  Pr1  1  0.515  0.310  0.500  1.0
  Ti  Ti2  1  0.004  0.227  0.748  1.0
  Ti  Ti3  1  0.004  0.227  0.252  1.0
  Ti  Ti4  1  0.504  0.773  0.248  1.0
  Ti  Ti5  1  0.504  0.773  0.752  1.0
  Zn  Zn6  1  0.506  0.296  0.000  1.0
  Zn  Zn7  1  0.006  0.704  0.500  1.0
  O  O8  1  0.078  0.234  0.500  1.0
  O  O9  1  0.203  0.958  0.797  1.0
  O  O10  1  0.203  0.958  0.203  1.0
  O  O11  1  0.306  0.443  0.195  1.0
  O  O12  1  0.306  0.443  0.805  1.0
  O  O13  1  0.373  0.727  0.500  1.0
  O  O14  1  0.578  0.766  0.000  1.0
  O  O15  1  0.703  0.042  0.703  1.0
  O  O16  1  0.703  0.042  0.297  1.0
  O  O17  1  0.806  0.557  0.695  1.0
  O  O18  1  0.806  0.557  0.305  1.0
  O  O19  1  0.873  0.273  0.000  1.0
[/CIF]
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