The material structure described by LiPr2(O2Br)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to one O(1), one O(4), one Br(1), and two equivalent Br(2) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), one Br(1), and two equivalent Br(2) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), one Br(2), and two equivalent Br(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Pr(1), and one Pr(2) atom. In the second O site, O(2) is bonded to one Pr(2), two equivalent Pr(1), and one O(4) atom to form distorted corner-sharing OPr3O tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the fourth O site, O(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Pr(2), two equivalent Pr(1), and one O(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Li(1), one Pr(1), and two equivalent Pr(2) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Pr(2), and two equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_LiPr2(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   6.459
_cell_length_c   7.319
_cell_angle_alpha   112.518
_cell_angle_beta   92.797
_cell_angle_gamma   98.470
_symmetry_Int_Tables_number   1
_cell_volume   187.015
_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
  Li  Li0  1  0.862  0.608  0.195  1.0
  Pr  Pr1  1  0.752  0.197  0.371  1.0
  Pr  Pr2  1  0.203  0.922  0.667  1.0
  Br  Br3  1  0.701  0.795  0.955  1.0
  Br  Br4  1  0.291  0.336  0.080  1.0
  O  O5  1  0.918  0.583  0.447  1.0
  O  O6  1  0.276  0.234  0.539  1.0
  O  O7  1  0.718  0.995  0.589  1.0
  O  O8  1  0.209  0.017  0.360  1.0
[/CIF]
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The material structure described by LiPr2(O2Br)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to one O(1), one O(4), one Br(1), and two equivalent Br(2) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), one Br(1), and two equivalent Br(2) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), one Br(2), and two equivalent Br(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Pr(1), and one Pr(2) atom. In the second O site, O(2) is bonded to one Pr(2), two equivalent Pr(1), and one O(4) atom to form distorted corner-sharing OPr3O tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the fourth O site, O(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Pr(2), two equivalent Pr(1), and one O(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Li(1), one Pr(1), and two equivalent Pr(2) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Pr(2), and two equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_LiPr2(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   6.459
_cell_length_c   7.319
_cell_angle_alpha   112.518
_cell_angle_beta   92.797
_cell_angle_gamma   98.470
_symmetry_Int_Tables_number   1
_cell_volume   187.015
_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
  Li  Li0  1  0.862  0.608  0.195  1.0
  Pr  Pr1  1  0.752  0.197  0.371  1.0
  Pr  Pr2  1  0.203  0.922  0.667  1.0
  Br  Br3  1  0.701  0.795  0.955  1.0
  Br  Br4  1  0.291  0.336  0.080  1.0
  O  O5  1  0.918  0.583  0.447  1.0
  O  O6  1  0.276  0.234  0.539  1.0
  O  O7  1  0.718  0.995  0.589  1.0
  O  O8  1  0.209  0.017  0.360  1.0
[/CIF]
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