The material described by BaAlF5 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(10), one F(17), one F(25), one F(27), one F(5), one F(6), one F(7), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(10), one F(18), one F(2), one F(26), one F(28), one F(5), one F(6), one F(8), one F(9), and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one F(15), one F(17), one F(21), one F(27), one F(29), one F(4), one F(5), one F(7), one F(9), and two equivalent F(25) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one F(10), one F(16), one F(18), one F(22), one F(28), one F(3), one F(30), one F(6), one F(8), and two equivalent F(26) atoms. In the fifth Ba site, Ba(5) is bonded in a 12-coordinate geometry to one F(1), one F(11), one F(12), one F(13), one F(14), one F(15), one F(20), one F(21), one F(24), one F(7), and two equivalent F(23) atoms. In the sixth Ba site, Ba(6) is bonded in a 12-coordinate geometry to one F(11), one F(12), one F(13), one F(14), one F(16), one F(19), one F(2), one F(22), one F(23), one F(8), and two equivalent F(24) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(11), one F(13), one F(15), one F(19), one F(21), and one F(27) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Al site, Al(2) is bonded to one F(12), one F(14), one F(16), one F(20), one F(22), and one F(28) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the third Al site, Al(3) is bonded to one F(25), one F(29), one F(3), one F(30), one F(5), and one F(9) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fourth Al site, Al(4) is bonded to one F(10), one F(26), one F(29), one F(30), one F(4), and one F(6) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fifth Al site, Al(5) is bonded to one F(1), one F(11), one F(17), one F(19), one F(23), and one F(7) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the sixth Al site, Al(6) is bonded to one F(12), one F(18), one F(2), one F(20), one F(24), and one F(8) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are thirty inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one Al(5) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Al(6) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(2), and one Al(3) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Al(4) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Al(3) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one Al(4) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(5), and one Al(5) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Ba(2), one Ba(4), one Ba(6), and one Al(6) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Al(3) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one Al(4) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Ba(6), one Al(1), and one Al(5) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Ba(6), one Al(2), and one Al(6) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one Al(1) atom. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one Al(2) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(5), and one Al(1) atom. In the sixteenth F site, F(16) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Al(2) atom. In the seventeenth F site, F(17) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Al(5) atom. In the eighteenth F site, F(18) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Al(6) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 150 degrees geometry to one Ba(6), one Al(1), and one Al(5) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Al(2), and one Al(6) atom. In the twenty-first F site, F(21) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(5), and one Al(1) atom. In the twenty-second F site, F(22) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Al(2) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(6), two equivalent Ba(5), and one Al(5) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one Ba(5), two equivalent Ba(6), and one Al(6) atom. In the twenty-fifth F site, F(25) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one Al(3) atom. In the twenty-sixth F site, F(26) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(4), and one Al(4) atom. In the twenty-seventh F site, F(27) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Al(1) atom. In the twenty-eighth F site, F(28) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Al(2) atom. In the twenty-ninth F site, F(29) is bonded in a distorted linear geometry to one Ba(3), one Al(3), and one Al(4) atom. In the thirtieth F site, F(30) is bonded in a distorted linear geometry to one Ba(4), one Al(3), and one Al(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   7.506
_cell_length_c   15.151
_cell_angle_alpha   79.416
_cell_angle_beta   88.482
_cell_angle_gamma   88.129
_symmetry_Int_Tables_number   1
_cell_volume   591.440
_cell_formula_units_Z   6
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  0.739  0.597  0.128  1.0
  Ba  Ba1  1  0.257  0.402  0.871  1.0
  Ba  Ba2  1  0.241  0.071  0.197  1.0
  Ba  Ba3  1  0.756  0.929  0.803  1.0
  Ba  Ba4  1  0.711  0.754  0.444  1.0
  Ba  Ba5  1  0.290  0.246  0.556  1.0
  Al  Al6  1  0.771  0.204  0.358  1.0
  Al  Al7  1  0.230  0.797  0.642  1.0
  Al  Al8  1  0.733  0.155  0.027  1.0
  Al  Al9  1  0.242  0.846  0.973  1.0
  Al  Al10  1  0.254  0.531  0.322  1.0
  Al  Al11  1  0.746  0.469  0.678  1.0
  F  F12  1  0.976  0.658  0.282  1.0
  F  F13  1  0.024  0.342  0.718  1.0
  F  F14  1  0.737  0.251  0.909  1.0
  F  F15  1  0.238  0.751  0.091  1.0
  F  F16  1  0.990  0.287  0.049  1.0
  F  F17  1  0.033  0.680  0.946  1.0
  F  F18  1  0.456  0.718  0.278  1.0
  F  F19  1  0.544  0.282  0.722  1.0
  F  F20  1  0.509  0.320  0.056  1.0
  F  F21  1  0.511  0.713  0.949  1.0
  F  F22  1  0.551  0.398  0.373  1.0
  F  F23  1  0.449  0.602  0.627  1.0
  F  F24  1  0.738  0.118  0.476  1.0
  F  F25  1  0.262  0.882  0.524  1.0
  F  F26  1  0.979  0.012  0.347  1.0
  F  F27  1  0.021  0.988  0.653  1.0
  F  F28  1  0.303  0.430  0.225  1.0
  F  F29  1  0.696  0.571  0.776  1.0
  F  F30  1  0.055  0.334  0.379  1.0
  F  F31  1  0.945  0.666  0.621  1.0
  F  F32  1  0.507  0.070  0.340  1.0
  F  F33  1  0.493  0.930  0.660  1.0
  F  F34  1  0.230  0.596  0.432  1.0
  F  F35  1  0.770  0.404  0.568  1.0
  F  F36  1  0.733  0.012  0.137  1.0
  F  F37  1  0.246  0.988  0.863  1.0
  F  F38  1  0.812  0.292  0.240  1.0
  F  F39  1  0.189  0.708  0.759  1.0
  F  F40  1  0.453  0.024  0.004  1.0
  F  F41  1  0.953  0.977  0.995  1.0
[/CIF]
.
The material described by BaAlF5 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(10), one F(17), one F(25), one F(27), one F(5), one F(6), one F(7), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(10), one F(18), one F(2), one F(26), one F(28), one F(5), one F(6), one F(8), one F(9), and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one F(15), one F(17), one F(21), one F(27), one F(29), one F(4), one F(5), one F(7), one F(9), and two equivalent F(25) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one F(10), one F(16), one F(18), one F(22), one F(28), one F(3), one F(30), one F(6), one F(8), and two equivalent F(26) atoms. In the fifth Ba site, Ba(5) is bonded in a 12-coordinate geometry to one F(1), one F(11), one F(12), one F(13), one F(14), one F(15), one F(20), one F(21), one F(24), one F(7), and two equivalent F(23) atoms. In the sixth Ba site, Ba(6) is bonded in a 12-coordinate geometry to one F(11), one F(12), one F(13), one F(14), one F(16), one F(19), one F(2), one F(22), one F(23), one F(8), and two equivalent F(24) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(11), one F(13), one F(15), one F(19), one F(21), and one F(27) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Al site, Al(2) is bonded to one F(12), one F(14), one F(16), one F(20), one F(22), and one F(28) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the third Al site, Al(3) is bonded to one F(25), one F(29), one F(3), one F(30), one F(5), and one F(9) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fourth Al site, Al(4) is bonded to one F(10), one F(26), one F(29), one F(30), one F(4), and one F(6) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fifth Al site, Al(5) is bonded to one F(1), one F(11), one F(17), one F(19), one F(23), and one F(7) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the sixth Al site, Al(6) is bonded to one F(12), one F(18), one F(2), one F(20), one F(24), and one F(8) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are thirty inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one Al(5) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Al(6) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(2), and one Al(3) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Al(4) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Al(3) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one Al(4) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(5), and one Al(5) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Ba(2), one Ba(4), one Ba(6), and one Al(6) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Al(3) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one Al(4) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Ba(6), one Al(1), and one Al(5) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Ba(6), one Al(2), and one Al(6) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one Al(1) atom. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one Al(2) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(5), and one Al(1) atom. In the sixteenth F site, F(16) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Al(2) atom. In the seventeenth F site, F(17) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Al(5) atom. In the eighteenth F site, F(18) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Al(6) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 150 degrees geometry to one Ba(6), one Al(1), and one Al(5) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one Al(2), and one Al(6) atom. In the twenty-first F site, F(21) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(5), and one Al(1) atom. In the twenty-second F site, F(22) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Al(2) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(6), two equivalent Ba(5), and one Al(5) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one Ba(5), two equivalent Ba(6), and one Al(6) atom. In the twenty-fifth F site, F(25) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one Al(3) atom. In the twenty-sixth F site, F(26) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(4), and one Al(4) atom. In the twenty-seventh F site, F(27) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Al(1) atom. In the twenty-eighth F site, F(28) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Al(2) atom. In the twenty-ninth F site, F(29) is bonded in a distorted linear geometry to one Ba(3), one Al(3), and one Al(4) atom. In the thirtieth F site, F(30) is bonded in a distorted linear geometry to one Ba(4), one Al(3), and one Al(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   7.506
_cell_length_c   15.151
_cell_angle_alpha   79.416
_cell_angle_beta   88.482
_cell_angle_gamma   88.129
_symmetry_Int_Tables_number   1
_cell_volume   591.440
_cell_formula_units_Z   6
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  0.739  0.597  0.128  1.0
  Ba  Ba1  1  0.257  0.402  0.871  1.0
  Ba  Ba2  1  0.241  0.071  0.197  1.0
  Ba  Ba3  1  0.756  0.929  0.803  1.0
  Ba  Ba4  1  0.711  0.754  0.444  1.0
  Ba  Ba5  1  0.290  0.246  0.556  1.0
  Al  Al6  1  0.771  0.204  0.358  1.0
  Al  Al7  1  0.230  0.797  0.642  1.0
  Al  Al8  1  0.733  0.155  0.027  1.0
  Al  Al9  1  0.242  0.846  0.973  1.0
  Al  Al10  1  0.254  0.531  0.322  1.0
  Al  Al11  1  0.746  0.469  0.678  1.0
  F  F12  1  0.976  0.658  0.282  1.0
  F  F13  1  0.024  0.342  0.718  1.0
  F  F14  1  0.737  0.251  0.909  1.0
  F  F15  1  0.238  0.751  0.091  1.0
  F  F16  1  0.990  0.287  0.049  1.0
  F  F17  1  0.033  0.680  0.946  1.0
  F  F18  1  0.456  0.718  0.278  1.0
  F  F19  1  0.544  0.282  0.722  1.0
  F  F20  1  0.509  0.320  0.056  1.0
  F  F21  1  0.511  0.713  0.949  1.0
  F  F22  1  0.551  0.398  0.373  1.0
  F  F23  1  0.449  0.602  0.627  1.0
  F  F24  1  0.738  0.118  0.476  1.0
  F  F25  1  0.262  0.882  0.524  1.0
  F  F26  1  0.979  0.012  0.347  1.0
  F  F27  1  0.021  0.988  0.653  1.0
  F  F28  1  0.303  0.430  0.225  1.0
  F  F29  1  0.696  0.571  0.776  1.0
  F  F30  1  0.055  0.334  0.379  1.0
  F  F31  1  0.945  0.666  0.621  1.0
  F  F32  1  0.507  0.070  0.340  1.0
  F  F33  1  0.493  0.930  0.660  1.0
  F  F34  1  0.230  0.596  0.432  1.0
  F  F35  1  0.770  0.404  0.568  1.0
  F  F36  1  0.733  0.012  0.137  1.0
  F  F37  1  0.246  0.988  0.863  1.0
  F  F38  1  0.812  0.292  0.240  1.0
  F  F39  1  0.189  0.708  0.759  1.0
  F  F40  1  0.453  0.024  0.004  1.0
  F  F41  1  0.953  0.977  0.995  1.0
[/CIF]
.