The material structure described by LiPr2(O2Br)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 2-coordinate geometry to one O(1), one O(3), one Br(2), and two equivalent Br(1) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-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 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), one Br(1), and one Br(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Pr(1), and one Pr(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one O(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Pr(1), and two equivalent Pr(2) atoms. In the fourth O site, O(4) is bonded to one Pr(2), two equivalent Pr(1), and one O(2) atom to form distorted corner-sharing OPr3O tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Pr(1), and one Pr(2) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one Li(1), one Pr(2), and two equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_LiPr2(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.357
_cell_length_b   6.322
_cell_length_c   7.623
_cell_angle_alpha   112.892
_cell_angle_beta   93.703
_cell_angle_gamma   103.300
_symmetry_Int_Tables_number   1
_cell_volume   185.452
_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  0.900  0.438  0.744  1.0
  Pr  Pr1  1  0.712  0.158  0.312  1.0
  Pr  Pr2  1  0.172  0.950  0.646  1.0
  Br  Br3  1  0.561  0.748  0.888  1.0
  Br  Br4  1  0.241  0.318  0.070  1.0
  O  O5  1  0.937  0.543  0.529  1.0
  O  O6  1  0.263  0.231  0.476  1.0
  O  O7  1  0.713  0.082  0.606  1.0
  O  O8  1  0.154  0.981  0.331  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 2-coordinate geometry to one O(1), one O(3), one Br(2), and two equivalent Br(1) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-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 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), one Br(1), and one Br(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Pr(1), and one Pr(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one O(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Pr(1), and two equivalent Pr(2) atoms. In the fourth O site, O(4) is bonded to one Pr(2), two equivalent Pr(1), and one O(2) atom to form distorted corner-sharing OPr3O tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Pr(1), and one Pr(2) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one Li(1), one Pr(2), and two equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_LiPr2(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.357
_cell_length_b   6.322
_cell_length_c   7.623
_cell_angle_alpha   112.892
_cell_angle_beta   93.703
_cell_angle_gamma   103.300
_symmetry_Int_Tables_number   1
_cell_volume   185.452
_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  0.900  0.438  0.744  1.0
  Pr  Pr1  1  0.712  0.158  0.312  1.0
  Pr  Pr2  1  0.172  0.950  0.646  1.0
  Br  Br3  1  0.561  0.748  0.888  1.0
  Br  Br4  1  0.241  0.318  0.070  1.0
  O  O5  1  0.937  0.543  0.529  1.0
  O  O6  1  0.263  0.231  0.476  1.0
  O  O7  1  0.713  0.082  0.606  1.0
  O  O8  1  0.154  0.981  0.331  1.0
[/CIF]
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