The material structure described by LiPrO2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with five equivalent Pr(1)O7 pentagonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Pr(1)O7 pentagonal bipyramids, and  a faceface with one Pr(1)O7 pentagonal bipyramid. Pr(1) is bonded to three equivalent O(2) and four equivalent O(1) atoms to form distorted PrO7 pentagonal bipyramids that share corners with four equivalent Pr(1)O7 pentagonal bipyramids, corners with five equivalent Li(1)O4 trigonal pyramids, edges with seven equivalent Pr(1)O7 pentagonal bipyramids, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Li(1)O4 trigonal pyramid. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing OLi2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.133
_cell_length_b   5.804
_cell_length_c   5.814
_cell_angle_alpha   77.681
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.202
_cell_formula_units_Z   4
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  0.358  0.336  0.690  1.0
  Li  Li1  1  0.642  0.664  0.310  1.0
  Li  Li2  1  0.142  0.336  0.190  1.0
  Li  Li3  1  0.858  0.664  0.810  1.0
  Pr  Pr4  1  0.570  0.201  0.199  1.0
  Pr  Pr5  1  0.070  0.799  0.301  1.0
  Pr  Pr6  1  0.430  0.799  0.801  1.0
  Pr  Pr7  1  0.930  0.201  0.699  1.0
  O  O8  1  0.739  0.908  0.517  1.0
  O  O9  1  0.761  0.908  0.017  1.0
  O  O10  1  0.239  0.092  0.983  1.0
  O  O11  1  0.261  0.092  0.483  1.0
  O  O12  1  0.869  0.427  0.296  1.0
  O  O13  1  0.369  0.573  0.204  1.0
  O  O14  1  0.131  0.573  0.704  1.0
  O  O15  1  0.631  0.427  0.796  1.0
[/CIF]
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The material structure described by LiPrO2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with five equivalent Pr(1)O7 pentagonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Pr(1)O7 pentagonal bipyramids, and  a faceface with one Pr(1)O7 pentagonal bipyramid. Pr(1) is bonded to three equivalent O(2) and four equivalent O(1) atoms to form distorted PrO7 pentagonal bipyramids that share corners with four equivalent Pr(1)O7 pentagonal bipyramids, corners with five equivalent Li(1)O4 trigonal pyramids, edges with seven equivalent Pr(1)O7 pentagonal bipyramids, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Li(1)O4 trigonal pyramid. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing OLi2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.133
_cell_length_b   5.804
_cell_length_c   5.814
_cell_angle_alpha   77.681
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.202
_cell_formula_units_Z   4
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  0.358  0.336  0.690  1.0
  Li  Li1  1  0.642  0.664  0.310  1.0
  Li  Li2  1  0.142  0.336  0.190  1.0
  Li  Li3  1  0.858  0.664  0.810  1.0
  Pr  Pr4  1  0.570  0.201  0.199  1.0
  Pr  Pr5  1  0.070  0.799  0.301  1.0
  Pr  Pr6  1  0.430  0.799  0.801  1.0
  Pr  Pr7  1  0.930  0.201  0.699  1.0
  O  O8  1  0.739  0.908  0.517  1.0
  O  O9  1  0.761  0.908  0.017  1.0
  O  O10  1  0.239  0.092  0.983  1.0
  O  O11  1  0.261  0.092  0.483  1.0
  O  O12  1  0.869  0.427  0.296  1.0
  O  O13  1  0.369  0.573  0.204  1.0
  O  O14  1  0.131  0.573  0.704  1.0
  O  O15  1  0.631  0.427  0.796  1.0
[/CIF]
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