The material structure described by LiPr2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPr2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.489
_cell_length_c   9.528
_cell_angle_alpha   55.352
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.104
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Pr  Pr2  1  0.070  0.769  0.748  1.0
  Pr  Pr3  1  0.570  0.231  0.752  1.0
  Pr  Pr4  1  0.430  0.769  0.248  1.0
  Pr  Pr5  1  0.930  0.231  0.252  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.287  0.267  0.551  1.0
  O  O9  1  0.787  0.733  0.949  1.0
  O  O10  1  0.713  0.733  0.449  1.0
  O  O11  1  0.213  0.267  0.051  1.0
  O  O12  1  0.027  0.652  0.254  1.0
  O  O13  1  0.527  0.348  0.246  1.0
  O  O14  1  0.311  0.844  0.953  1.0
  O  O15  1  0.811  0.156  0.547  1.0
  O  O16  1  0.689  0.156  0.047  1.0
  O  O17  1  0.189  0.844  0.453  1.0
  O  O18  1  0.473  0.652  0.754  1.0
  O  O19  1  0.973  0.348  0.746  1.0
[/CIF]
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The material structure described by LiPr2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPr2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.489
_cell_length_c   9.528
_cell_angle_alpha   55.352
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.104
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Pr  Pr2  1  0.070  0.769  0.748  1.0
  Pr  Pr3  1  0.570  0.231  0.752  1.0
  Pr  Pr4  1  0.430  0.769  0.248  1.0
  Pr  Pr5  1  0.930  0.231  0.252  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.287  0.267  0.551  1.0
  O  O9  1  0.787  0.733  0.949  1.0
  O  O10  1  0.713  0.733  0.449  1.0
  O  O11  1  0.213  0.267  0.051  1.0
  O  O12  1  0.027  0.652  0.254  1.0
  O  O13  1  0.527  0.348  0.246  1.0
  O  O14  1  0.311  0.844  0.953  1.0
  O  O15  1  0.811  0.156  0.547  1.0
  O  O16  1  0.689  0.156  0.047  1.0
  O  O17  1  0.189  0.844  0.453  1.0
  O  O18  1  0.473  0.652  0.754  1.0
  O  O19  1  0.973  0.348  0.746  1.0
[/CIF]
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