The crystal structure described by Ba(BF4)(PF6) crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent F(5) and six equivalent F(3) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent F(4) and two equivalent F(5) atoms. P(1) is bonded in an octahedral geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded in a distorted single-bond geometry to one Ba(2) and one B(1) atom. In the second F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the third F site, F(2) is bonded in a single-bond geometry to one Ba(1) and one P(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Ba(2) and one P(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1) and one B(1) atom. is represented by the CIF file [CIF]
data_BaBPF10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.546
_cell_length_b   10.546
_cell_length_c   6.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   607.428
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.000  1.0
  B  B3  1  0.752  0.000  0.000  1.0
  B  B4  1  0.000  0.752  0.000  1.0
  B  B5  1  0.248  0.248  0.000  1.0
  P  P6  1  0.439  0.000  0.500  1.0
  P  P7  1  0.000  0.439  0.500  1.0
  P  P8  1  0.561  0.561  0.500  1.0
  F  F9  1  0.592  0.000  0.500  1.0
  F  F10  1  0.000  0.592  0.500  1.0
  F  F11  1  0.408  0.408  0.500  1.0
  F  F12  1  0.284  0.000  0.500  1.0
  F  F13  1  0.000  0.284  0.500  1.0
  F  F14  1  0.716  0.716  0.500  1.0
  F  F15  1  0.501  0.128  0.685  1.0
  F  F16  1  0.872  0.374  0.685  1.0
  F  F17  1  0.626  0.499  0.685  1.0
  F  F18  1  0.501  0.128  0.315  1.0
  F  F19  1  0.872  0.374  0.315  1.0
  F  F20  1  0.626  0.499  0.315  1.0
  F  F21  1  0.374  0.872  0.685  1.0
  F  F22  1  0.499  0.626  0.685  1.0
  F  F23  1  0.128  0.501  0.685  1.0
  F  F24  1  0.374  0.872  0.315  1.0
  F  F25  1  0.499  0.626  0.315  1.0
  F  F26  1  0.128  0.501  0.315  1.0
  F  F27  1  0.829  0.000  0.817  1.0
  F  F28  1  0.000  0.829  0.817  1.0
  F  F29  1  0.171  0.171  0.817  1.0
  F  F30  1  0.829  0.000  0.183  1.0
  F  F31  1  0.000  0.829  0.183  1.0
  F  F32  1  0.171  0.171  0.183  1.0
  F  F33  1  0.389  0.263  0.000  1.0
  F  F34  1  0.737  0.126  0.000  1.0
  F  F35  1  0.874  0.611  0.000  1.0
  F  F36  1  0.126  0.737  0.000  1.0
  F  F37  1  0.611  0.874  0.000  1.0
  F  F38  1  0.263  0.389  0.000  1.0
[/CIF]
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The crystal structure described by Ba(BF4)(PF6) crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent F(5) and six equivalent F(3) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent F(4) and two equivalent F(5) atoms. P(1) is bonded in an octahedral geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded in a distorted single-bond geometry to one Ba(2) and one B(1) atom. In the second F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the third F site, F(2) is bonded in a single-bond geometry to one Ba(1) and one P(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Ba(2) and one P(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1) and one B(1) atom. is represented by the CIF file [CIF]
data_BaBPF10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.546
_cell_length_b   10.546
_cell_length_c   6.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   607.428
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.000  1.0
  B  B3  1  0.752  0.000  0.000  1.0
  B  B4  1  0.000  0.752  0.000  1.0
  B  B5  1  0.248  0.248  0.000  1.0
  P  P6  1  0.439  0.000  0.500  1.0
  P  P7  1  0.000  0.439  0.500  1.0
  P  P8  1  0.561  0.561  0.500  1.0
  F  F9  1  0.592  0.000  0.500  1.0
  F  F10  1  0.000  0.592  0.500  1.0
  F  F11  1  0.408  0.408  0.500  1.0
  F  F12  1  0.284  0.000  0.500  1.0
  F  F13  1  0.000  0.284  0.500  1.0
  F  F14  1  0.716  0.716  0.500  1.0
  F  F15  1  0.501  0.128  0.685  1.0
  F  F16  1  0.872  0.374  0.685  1.0
  F  F17  1  0.626  0.499  0.685  1.0
  F  F18  1  0.501  0.128  0.315  1.0
  F  F19  1  0.872  0.374  0.315  1.0
  F  F20  1  0.626  0.499  0.315  1.0
  F  F21  1  0.374  0.872  0.685  1.0
  F  F22  1  0.499  0.626  0.685  1.0
  F  F23  1  0.128  0.501  0.685  1.0
  F  F24  1  0.374  0.872  0.315  1.0
  F  F25  1  0.499  0.626  0.315  1.0
  F  F26  1  0.128  0.501  0.315  1.0
  F  F27  1  0.829  0.000  0.817  1.0
  F  F28  1  0.000  0.829  0.817  1.0
  F  F29  1  0.171  0.171  0.817  1.0
  F  F30  1  0.829  0.000  0.183  1.0
  F  F31  1  0.000  0.829  0.183  1.0
  F  F32  1  0.171  0.171  0.183  1.0
  F  F33  1  0.389  0.263  0.000  1.0
  F  F34  1  0.737  0.126  0.000  1.0
  F  F35  1  0.874  0.611  0.000  1.0
  F  F36  1  0.126  0.737  0.000  1.0
  F  F37  1  0.611  0.874  0.000  1.0
  F  F38  1  0.263  0.389  0.000  1.0
[/CIF]
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