The crystal structure described by Ba3AlF9 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(3), two equivalent F(4), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(3), one F(6), two equivalent F(2), two equivalent F(5), and four equivalent F(4) atoms. Al(1) is bonded in an octahedral geometry to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Al(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the sixth F site, F(5) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3AlF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   10.231
_cell_length_c   15.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   872.642
_cell_formula_units_Z   4
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  0.250  0.830  0.459  1.0
  Ba  Ba1  1  0.750  0.265  0.820  1.0
  Ba  Ba2  1  0.750  0.170  0.541  1.0
  Ba  Ba3  1  0.250  0.447  0.601  1.0
  Ba  Ba4  1  0.250  0.947  0.899  1.0
  Ba  Ba5  1  0.750  0.765  0.680  1.0
  Ba  Ba6  1  0.250  0.735  0.180  1.0
  Ba  Ba7  1  0.250  0.235  0.320  1.0
  Ba  Ba8  1  0.750  0.670  0.959  1.0
  Ba  Ba9  1  0.250  0.330  0.041  1.0
  Ba  Ba10  1  0.750  0.553  0.399  1.0
  Ba  Ba11  1  0.750  0.053  0.101  1.0
  Al  Al12  1  0.250  0.524  0.831  1.0
  Al  Al13  1  0.250  0.024  0.669  1.0
  Al  Al14  1  0.750  0.976  0.331  1.0
  Al  Al15  1  0.750  0.476  0.169  1.0
  F  F16  1  0.019  0.955  0.594  1.0
  F  F17  1  0.981  0.045  0.406  1.0
  F  F18  1  0.479  0.085  0.741  1.0
  F  F19  1  0.250  0.173  0.601  1.0
  F  F20  1  0.750  0.827  0.399  1.0
  F  F21  1  0.003  0.851  0.044  1.0
  F  F22  1  0.250  0.143  0.152  1.0
  F  F23  1  0.481  0.955  0.594  1.0
  F  F24  1  0.503  0.649  0.544  1.0
  F  F25  1  0.750  0.357  0.652  1.0
  F  F26  1  0.003  0.351  0.456  1.0
  F  F27  1  0.750  0.857  0.848  1.0
  F  F28  1  0.521  0.915  0.259  1.0
  F  F29  1  0.479  0.585  0.759  1.0
  F  F30  1  0.979  0.415  0.241  1.0
  F  F31  1  0.521  0.415  0.241  1.0
  F  F32  1  0.019  0.455  0.906  1.0
  F  F33  1  0.981  0.545  0.094  1.0
  F  F34  1  0.497  0.351  0.456  1.0
  F  F35  1  0.250  0.643  0.348  1.0
  F  F36  1  0.497  0.851  0.044  1.0
  F  F37  1  0.750  0.633  0.227  1.0
  F  F38  1  0.750  0.327  0.101  1.0
  F  F39  1  0.250  0.867  0.727  1.0
  F  F40  1  0.021  0.085  0.741  1.0
  F  F41  1  0.519  0.045  0.406  1.0
  F  F42  1  0.519  0.545  0.094  1.0
  F  F43  1  0.250  0.367  0.773  1.0
  F  F44  1  0.997  0.149  0.956  1.0
  F  F45  1  0.997  0.649  0.544  1.0
  F  F46  1  0.021  0.585  0.759  1.0
  F  F47  1  0.250  0.673  0.899  1.0
  F  F48  1  0.481  0.455  0.906  1.0
  F  F49  1  0.503  0.149  0.956  1.0
  F  F50  1  0.979  0.915  0.259  1.0
  F  F51  1  0.750  0.133  0.273  1.0
[/CIF]
.
The crystal structure described by Ba3AlF9 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(3), two equivalent F(4), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(3), one F(6), two equivalent F(2), two equivalent F(5), and four equivalent F(4) atoms. Al(1) is bonded in an octahedral geometry to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Al(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the sixth F site, F(5) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3AlF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   10.231
_cell_length_c   15.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   872.642
_cell_formula_units_Z   4
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  0.250  0.830  0.459  1.0
  Ba  Ba1  1  0.750  0.265  0.820  1.0
  Ba  Ba2  1  0.750  0.170  0.541  1.0
  Ba  Ba3  1  0.250  0.447  0.601  1.0
  Ba  Ba4  1  0.250  0.947  0.899  1.0
  Ba  Ba5  1  0.750  0.765  0.680  1.0
  Ba  Ba6  1  0.250  0.735  0.180  1.0
  Ba  Ba7  1  0.250  0.235  0.320  1.0
  Ba  Ba8  1  0.750  0.670  0.959  1.0
  Ba  Ba9  1  0.250  0.330  0.041  1.0
  Ba  Ba10  1  0.750  0.553  0.399  1.0
  Ba  Ba11  1  0.750  0.053  0.101  1.0
  Al  Al12  1  0.250  0.524  0.831  1.0
  Al  Al13  1  0.250  0.024  0.669  1.0
  Al  Al14  1  0.750  0.976  0.331  1.0
  Al  Al15  1  0.750  0.476  0.169  1.0
  F  F16  1  0.019  0.955  0.594  1.0
  F  F17  1  0.981  0.045  0.406  1.0
  F  F18  1  0.479  0.085  0.741  1.0
  F  F19  1  0.250  0.173  0.601  1.0
  F  F20  1  0.750  0.827  0.399  1.0
  F  F21  1  0.003  0.851  0.044  1.0
  F  F22  1  0.250  0.143  0.152  1.0
  F  F23  1  0.481  0.955  0.594  1.0
  F  F24  1  0.503  0.649  0.544  1.0
  F  F25  1  0.750  0.357  0.652  1.0
  F  F26  1  0.003  0.351  0.456  1.0
  F  F27  1  0.750  0.857  0.848  1.0
  F  F28  1  0.521  0.915  0.259  1.0
  F  F29  1  0.479  0.585  0.759  1.0
  F  F30  1  0.979  0.415  0.241  1.0
  F  F31  1  0.521  0.415  0.241  1.0
  F  F32  1  0.019  0.455  0.906  1.0
  F  F33  1  0.981  0.545  0.094  1.0
  F  F34  1  0.497  0.351  0.456  1.0
  F  F35  1  0.250  0.643  0.348  1.0
  F  F36  1  0.497  0.851  0.044  1.0
  F  F37  1  0.750  0.633  0.227  1.0
  F  F38  1  0.750  0.327  0.101  1.0
  F  F39  1  0.250  0.867  0.727  1.0
  F  F40  1  0.021  0.085  0.741  1.0
  F  F41  1  0.519  0.045  0.406  1.0
  F  F42  1  0.519  0.545  0.094  1.0
  F  F43  1  0.250  0.367  0.773  1.0
  F  F44  1  0.997  0.149  0.956  1.0
  F  F45  1  0.997  0.649  0.544  1.0
  F  F46  1  0.021  0.585  0.759  1.0
  F  F47  1  0.250  0.673  0.899  1.0
  F  F48  1  0.481  0.455  0.906  1.0
  F  F49  1  0.503  0.149  0.956  1.0
  F  F50  1  0.979  0.915  0.259  1.0
  F  F51  1  0.750  0.133  0.273  1.0
[/CIF]
.