The material structure described by Ba2PrF7 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(6), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(7) atoms. Pr(1) is bonded to one F(1), one F(4), one F(7), two equivalent F(5), and two equivalent F(6) atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(2) and one Pr(1) atom. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Pr(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Pr(1) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Pr(1) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(2) and one Pr(1) atom. is represented by the CIF file [CIF]
data_Ba2PrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.396
_cell_length_b   4.420
_cell_length_c   9.814
_cell_angle_alpha   100.849
_cell_angle_beta   101.309
_cell_angle_gamma   88.919
_symmetry_Int_Tables_number   1
_cell_volume   183.588
_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
  Ba  Ba0  1  0.997  0.987  0.993  1.0
  Ba  Ba1  1  0.652  0.633  0.318  1.0
  Pr  Pr2  1  0.400  0.403  0.675  1.0
  F  F3  1  0.216  0.664  0.487  1.0
  F  F4  1  0.581  0.068  0.162  1.0
  F  F5  1  0.085  0.562  0.158  1.0
  F  F6  1  0.523  0.505  0.929  1.0
  F  F7  1  0.429  0.942  0.764  1.0
  F  F8  1  0.934  0.504  0.761  1.0
  F  F9  1  0.689  0.197  0.498  1.0
[/CIF]
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The material structure described by Ba2PrF7 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(6), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(7) atoms. Pr(1) is bonded to one F(1), one F(4), one F(7), two equivalent F(5), and two equivalent F(6) atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(2) and one Pr(1) atom. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Pr(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Pr(1) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Pr(1) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(2) and one Pr(1) atom. is represented by the CIF file [CIF]
data_Ba2PrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.396
_cell_length_b   4.420
_cell_length_c   9.814
_cell_angle_alpha   100.849
_cell_angle_beta   101.309
_cell_angle_gamma   88.919
_symmetry_Int_Tables_number   1
_cell_volume   183.588
_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
  Ba  Ba0  1  0.997  0.987  0.993  1.0
  Ba  Ba1  1  0.652  0.633  0.318  1.0
  Pr  Pr2  1  0.400  0.403  0.675  1.0
  F  F3  1  0.216  0.664  0.487  1.0
  F  F4  1  0.581  0.068  0.162  1.0
  F  F5  1  0.085  0.562  0.158  1.0
  F  F6  1  0.523  0.505  0.929  1.0
  F  F7  1  0.429  0.942  0.764  1.0
  F  F8  1  0.934  0.504  0.761  1.0
  F  F9  1  0.689  0.197  0.498  1.0
[/CIF]
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