The crystal structure described by Ba3PrF9 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one F(2), three equivalent F(1), and three equivalent F(9) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one F(1), one F(5), three equivalent F(2), and three equivalent F(4) atoms. In the third Ba site, Ba(3) is bonded in a body-centered cubic geometry to one F(4), one F(7), three equivalent F(3), and three equivalent F(5) atoms. Pr(1) is bonded in a 8-coordinate geometry to one F(3), one F(8), one F(9), three equivalent F(6), and three equivalent F(7) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(5)Ba4 tetrahedra, corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra, edges with three equivalent F(9)Ba3Pr tetrahedra, and edges with three equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(2)Ba4 tetrahedra, edges with three equivalent F(1)Ba4 tetrahedra, and edges with three equivalent F(4)Ba4 tetrahedra. In the third F site, F(3) is bonded to three equivalent Ba(3) and one Pr(1) atom to form FBa3Pr tetrahedra that share  a cornercorner with one F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(3)Ba3Pr tetrahedra, edges with three equivalent F(5)Ba4 tetrahedra, and edges with three equivalent F(7)BaPr3 tetrahedra. In the fourth F site, F(4) is bonded to one Ba(3) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(7)BaPr3 tetrahedra, corners with three equivalent F(3)Ba3Pr tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(2)Ba4 tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the fifth F site, F(5) is bonded to one Ba(2) and three equivalent Ba(3) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(1)Ba4 tetrahedra, corners with three equivalent F(3)Ba3Pr tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with three equivalent F(7)BaPr3 tetrahedra, corners with six equivalent F(5)Ba4 tetrahedra, edges with three equivalent F(3)Ba3Pr tetrahedra, and edges with three equivalent F(4)Ba4 tetrahedra. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to three equivalent Pr(1) atoms. In the seventh F site, F(7) is bonded to one Ba(3) and three equivalent Pr(1) atoms to form distorted FBaPr3 tetrahedra that share  a cornercorner with one F(4)Ba4 tetrahedra, corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(7)BaPr3 tetrahedra, and edges with three equivalent F(3)Ba3Pr tetrahedra. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Pr(1) atom. In the ninth F site, F(9) is bonded to three equivalent Ba(1) and one Pr(1) atom to form FBa3Pr tetrahedra that share  a cornercorner with one F(3)Ba3Pr tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with three equivalent F(7)BaPr3 tetrahedra, corners with six equivalent F(9)Ba3Pr tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3PrF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.235
_cell_length_b   4.376
_cell_length_c   14.702
_cell_angle_alpha   91.420
_cell_angle_beta   97.413
_cell_angle_gamma   118.703
_symmetry_Int_Tables_number   1
_cell_volume   235.800
_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  0.040  0.072  0.998  1.0
  Ba  Ba1  1  0.560  0.315  0.740  1.0
  Ba  Ba2  1  0.030  0.535  0.480  1.0
  Pr  Pr3  1  0.511  0.725  0.228  1.0
  F  F4  1  0.670  0.388  0.923  1.0
  F  F5  1  0.934  1.000  0.805  1.0
  F  F6  1  0.641  0.842  0.399  1.0
  F  F7  1  0.182  0.627  0.669  1.0
  F  F8  1  0.402  0.217  0.542  1.0
  F  F9  1  0.167  0.097  0.221  1.0
  F  F10  1  0.907  0.477  0.302  1.0
  F  F11  1  0.752  0.449  0.130  1.0
  F  F12  1  0.401  0.758  0.064  1.0
[/CIF]
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The crystal structure described by Ba3PrF9 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one F(2), three equivalent F(1), and three equivalent F(9) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one F(1), one F(5), three equivalent F(2), and three equivalent F(4) atoms. In the third Ba site, Ba(3) is bonded in a body-centered cubic geometry to one F(4), one F(7), three equivalent F(3), and three equivalent F(5) atoms. Pr(1) is bonded in a 8-coordinate geometry to one F(3), one F(8), one F(9), three equivalent F(6), and three equivalent F(7) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(5)Ba4 tetrahedra, corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra, edges with three equivalent F(9)Ba3Pr tetrahedra, and edges with three equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(2)Ba4 tetrahedra, edges with three equivalent F(1)Ba4 tetrahedra, and edges with three equivalent F(4)Ba4 tetrahedra. In the third F site, F(3) is bonded to three equivalent Ba(3) and one Pr(1) atom to form FBa3Pr tetrahedra that share  a cornercorner with one F(9)Ba3Pr tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(3)Ba3Pr tetrahedra, edges with three equivalent F(5)Ba4 tetrahedra, and edges with three equivalent F(7)BaPr3 tetrahedra. In the fourth F site, F(4) is bonded to one Ba(3) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(7)BaPr3 tetrahedra, corners with three equivalent F(3)Ba3Pr tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(2)Ba4 tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the fifth F site, F(5) is bonded to one Ba(2) and three equivalent Ba(3) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(1)Ba4 tetrahedra, corners with three equivalent F(3)Ba3Pr tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with three equivalent F(7)BaPr3 tetrahedra, corners with six equivalent F(5)Ba4 tetrahedra, edges with three equivalent F(3)Ba3Pr tetrahedra, and edges with three equivalent F(4)Ba4 tetrahedra. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to three equivalent Pr(1) atoms. In the seventh F site, F(7) is bonded to one Ba(3) and three equivalent Pr(1) atoms to form distorted FBaPr3 tetrahedra that share  a cornercorner with one F(4)Ba4 tetrahedra, corners with three equivalent F(9)Ba3Pr tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(7)BaPr3 tetrahedra, and edges with three equivalent F(3)Ba3Pr tetrahedra. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Pr(1) atom. In the ninth F site, F(9) is bonded to three equivalent Ba(1) and one Pr(1) atom to form FBa3Pr tetrahedra that share  a cornercorner with one F(3)Ba3Pr tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with three equivalent F(7)BaPr3 tetrahedra, corners with six equivalent F(9)Ba3Pr tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3PrF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.235
_cell_length_b   4.376
_cell_length_c   14.702
_cell_angle_alpha   91.420
_cell_angle_beta   97.413
_cell_angle_gamma   118.703
_symmetry_Int_Tables_number   1
_cell_volume   235.800
_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  0.040  0.072  0.998  1.0
  Ba  Ba1  1  0.560  0.315  0.740  1.0
  Ba  Ba2  1  0.030  0.535  0.480  1.0
  Pr  Pr3  1  0.511  0.725  0.228  1.0
  F  F4  1  0.670  0.388  0.923  1.0
  F  F5  1  0.934  1.000  0.805  1.0
  F  F6  1  0.641  0.842  0.399  1.0
  F  F7  1  0.182  0.627  0.669  1.0
  F  F8  1  0.402  0.217  0.542  1.0
  F  F9  1  0.167  0.097  0.221  1.0
  F  F10  1  0.907  0.477  0.302  1.0
  F  F11  1  0.752  0.449  0.130  1.0
  F  F12  1  0.401  0.758  0.064  1.0
[/CIF]
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