The material described by PrB4O8Cl crystallizes in the monoclinic Cc space group. Pr(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent Cl(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. In the second B site, B(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(2), and one B(4) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(2) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one B(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Pr(1) and one B(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(2), and one B(3) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(3), and one B(4) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(4) atom. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_PrB4ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.565
_cell_length_b   6.565
_cell_length_c   9.741
_cell_angle_alpha   82.032
_cell_angle_beta   82.032
_cell_angle_gamma   119.639
_symmetry_Int_Tables_number   1
_cell_volume   350.739
_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
  Pr  Pr0  1  0.800  0.214  0.502  1.0
  Pr  Pr1  1  0.214  0.800  0.002  1.0
  B  B2  1  0.865  0.761  0.578  1.0
  B  B3  1  0.761  0.865  0.078  1.0
  B  B4  1  0.640  0.148  0.151  1.0
  B  B5  1  0.148  0.640  0.651  1.0
  B  B6  1  0.242  0.057  0.627  1.0
  B  B7  1  0.057  0.242  0.127  1.0
  B  B8  1  0.504  0.434  0.064  1.0
  B  B9  1  0.434  0.504  0.564  1.0
  Cl  Cl10  1  0.045  0.687  0.306  1.0
  Cl  Cl11  1  0.687  0.045  0.806  1.0
  O  O12  1  0.332  0.899  0.594  1.0
  O  O13  1  0.899  0.332  0.094  1.0
  O  O14  1  0.446  0.303  0.559  1.0
  O  O15  1  0.303  0.446  0.059  1.0
  O  O16  1  0.027  1.000  0.569  1.0
  O  O17  1  1.000  0.027  0.069  1.0
  O  O18  1  0.723  0.647  0.050  1.0
  O  O19  1  0.647  0.723  0.550  1.0
  O  O20  1  0.488  0.215  0.082  1.0
  O  O21  1  0.215  0.488  0.582  1.0
  O  O22  1  0.910  0.581  0.619  1.0
  O  O23  1  0.581  0.910  0.119  1.0
  O  O24  1  0.187  0.001  0.782  1.0
  O  O25  1  0.001  0.187  0.282  1.0
  O  O26  1  0.607  0.140  0.301  1.0
  O  O27  1  0.140  0.607  0.801  1.0
[/CIF]
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The material described by PrB4O8Cl crystallizes in the monoclinic Cc space group. Pr(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent Cl(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. In the second B site, B(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(2), and one B(4) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(2) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one B(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Pr(1) and one B(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(2), and one B(3) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(3), and one B(4) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one B(1), and one B(4) atom. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_PrB4ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.565
_cell_length_b   6.565
_cell_length_c   9.741
_cell_angle_alpha   82.032
_cell_angle_beta   82.032
_cell_angle_gamma   119.639
_symmetry_Int_Tables_number   1
_cell_volume   350.739
_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
  Pr  Pr0  1  0.800  0.214  0.502  1.0
  Pr  Pr1  1  0.214  0.800  0.002  1.0
  B  B2  1  0.865  0.761  0.578  1.0
  B  B3  1  0.761  0.865  0.078  1.0
  B  B4  1  0.640  0.148  0.151  1.0
  B  B5  1  0.148  0.640  0.651  1.0
  B  B6  1  0.242  0.057  0.627  1.0
  B  B7  1  0.057  0.242  0.127  1.0
  B  B8  1  0.504  0.434  0.064  1.0
  B  B9  1  0.434  0.504  0.564  1.0
  Cl  Cl10  1  0.045  0.687  0.306  1.0
  Cl  Cl11  1  0.687  0.045  0.806  1.0
  O  O12  1  0.332  0.899  0.594  1.0
  O  O13  1  0.899  0.332  0.094  1.0
  O  O14  1  0.446  0.303  0.559  1.0
  O  O15  1  0.303  0.446  0.059  1.0
  O  O16  1  0.027  1.000  0.569  1.0
  O  O17  1  1.000  0.027  0.069  1.0
  O  O18  1  0.723  0.647  0.050  1.0
  O  O19  1  0.647  0.723  0.550  1.0
  O  O20  1  0.488  0.215  0.082  1.0
  O  O21  1  0.215  0.488  0.582  1.0
  O  O22  1  0.910  0.581  0.619  1.0
  O  O23  1  0.581  0.910  0.119  1.0
  O  O24  1  0.187  0.001  0.782  1.0
  O  O25  1  0.001  0.187  0.282  1.0
  O  O26  1  0.607  0.140  0.301  1.0
  O  O27  1  0.140  0.607  0.801  1.0
[/CIF]
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