The crystal structure described by LiPr2OsO6 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 Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Os(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 Os(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 Os(1) atom. is represented by the CIF file [CIF]
data_LiPr2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.855
_cell_length_b   5.514
_cell_length_c   9.556
_cell_angle_alpha   55.251
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.511
_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  0.432  0.768  0.249  1.0
  Pr  Pr3  1  0.932  0.232  0.251  1.0
  Pr  Pr4  1  0.568  0.232  0.751  1.0
  Pr  Pr5  1  0.068  0.768  0.749  1.0
  Os  Os6  1  0.000  0.500  0.500  1.0
  Os  Os7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.287  0.265  0.553  1.0
  O  O9  1  0.787  0.735  0.947  1.0
  O  O10  1  0.031  0.647  0.257  1.0
  O  O11  1  0.531  0.353  0.243  1.0
  O  O12  1  0.713  0.735  0.447  1.0
  O  O13  1  0.213  0.265  0.053  1.0
  O  O14  1  0.313  0.841  0.953  1.0
  O  O15  1  0.813  0.159  0.547  1.0
  O  O16  1  0.687  0.159  0.047  1.0
  O  O17  1  0.187  0.841  0.453  1.0
  O  O18  1  0.469  0.647  0.757  1.0
  O  O19  1  0.969  0.353  0.743  1.0
[/CIF]
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The crystal structure described by LiPr2OsO6 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 Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Os(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 Os(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 Os(1) atom. is represented by the CIF file [CIF]
data_LiPr2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.855
_cell_length_b   5.514
_cell_length_c   9.556
_cell_angle_alpha   55.251
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.511
_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  0.432  0.768  0.249  1.0
  Pr  Pr3  1  0.932  0.232  0.251  1.0
  Pr  Pr4  1  0.568  0.232  0.751  1.0
  Pr  Pr5  1  0.068  0.768  0.749  1.0
  Os  Os6  1  0.000  0.500  0.500  1.0
  Os  Os7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.287  0.265  0.553  1.0
  O  O9  1  0.787  0.735  0.947  1.0
  O  O10  1  0.031  0.647  0.257  1.0
  O  O11  1  0.531  0.353  0.243  1.0
  O  O12  1  0.713  0.735  0.447  1.0
  O  O13  1  0.213  0.265  0.053  1.0
  O  O14  1  0.313  0.841  0.953  1.0
  O  O15  1  0.813  0.159  0.547  1.0
  O  O16  1  0.687  0.159  0.047  1.0
  O  O17  1  0.187  0.841  0.453  1.0
  O  O18  1  0.469  0.647  0.757  1.0
  O  O19  1  0.969  0.353  0.743  1.0
[/CIF]
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