The material described by BaAlF5 crystallizes in the monoclinic P2_1 space group. There are two 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(3), one F(4), one F(6), one F(7), one F(9), two equivalent F(2), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(4), one F(6), one F(9), two equivalent F(10), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(2) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.690
_cell_length_b   5.256
_cell_length_c   7.387
_cell_angle_alpha   88.956
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.184
_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  0.655  0.488  0.360  1.0
  Ba  Ba1  1  0.155  0.512  0.640  1.0
  Ba  Ba2  1  0.001  0.014  0.113  1.0
  Ba  Ba3  1  0.501  0.986  0.887  1.0
  Al  Al4  1  0.265  0.522  0.131  1.0
  Al  Al5  1  0.765  0.478  0.869  1.0
  Al  Al6  1  0.369  0.015  0.424  1.0
  Al  Al7  1  0.869  0.985  0.576  1.0
  F  F8  1  0.965  0.768  0.443  1.0
  F  F9  1  0.450  0.750  0.533  1.0
  F  F10  1  0.950  0.250  0.467  1.0
  F  F11  1  0.263  0.271  0.971  1.0
  F  F12  1  0.487  0.041  0.243  1.0
  F  F13  1  0.084  0.510  0.160  1.0
  F  F14  1  0.757  0.206  0.703  1.0
  F  F15  1  0.271  0.288  0.323  1.0
  F  F16  1  0.987  0.959  0.757  1.0
  F  F17  1  0.240  0.011  0.598  1.0
  F  F18  1  0.584  0.490  0.840  1.0
  F  F19  1  0.465  0.232  0.557  1.0
  F  F20  1  0.945  0.447  0.863  1.0
  F  F21  1  0.749  0.250  0.051  1.0
  F  F22  1  0.740  0.989  0.402  1.0
  F  F23  1  0.257  0.794  0.297  1.0
  F  F24  1  0.763  0.729  0.029  1.0
  F  F25  1  0.249  0.750  0.949  1.0
  F  F26  1  0.771  0.712  0.677  1.0
  F  F27  1  0.445  0.553  0.137  1.0
[/CIF]
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The material described by BaAlF5 crystallizes in the monoclinic P2_1 space group. There are two 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(3), one F(4), one F(6), one F(7), one F(9), two equivalent F(2), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(4), one F(6), one F(9), two equivalent F(10), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(2) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.690
_cell_length_b   5.256
_cell_length_c   7.387
_cell_angle_alpha   88.956
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.184
_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  0.655  0.488  0.360  1.0
  Ba  Ba1  1  0.155  0.512  0.640  1.0
  Ba  Ba2  1  0.001  0.014  0.113  1.0
  Ba  Ba3  1  0.501  0.986  0.887  1.0
  Al  Al4  1  0.265  0.522  0.131  1.0
  Al  Al5  1  0.765  0.478  0.869  1.0
  Al  Al6  1  0.369  0.015  0.424  1.0
  Al  Al7  1  0.869  0.985  0.576  1.0
  F  F8  1  0.965  0.768  0.443  1.0
  F  F9  1  0.450  0.750  0.533  1.0
  F  F10  1  0.950  0.250  0.467  1.0
  F  F11  1  0.263  0.271  0.971  1.0
  F  F12  1  0.487  0.041  0.243  1.0
  F  F13  1  0.084  0.510  0.160  1.0
  F  F14  1  0.757  0.206  0.703  1.0
  F  F15  1  0.271  0.288  0.323  1.0
  F  F16  1  0.987  0.959  0.757  1.0
  F  F17  1  0.240  0.011  0.598  1.0
  F  F18  1  0.584  0.490  0.840  1.0
  F  F19  1  0.465  0.232  0.557  1.0
  F  F20  1  0.945  0.447  0.863  1.0
  F  F21  1  0.749  0.250  0.051  1.0
  F  F22  1  0.740  0.989  0.402  1.0
  F  F23  1  0.257  0.794  0.297  1.0
  F  F24  1  0.763  0.729  0.029  1.0
  F  F25  1  0.249  0.750  0.949  1.0
  F  F26  1  0.771  0.712  0.677  1.0
  F  F27  1  0.445  0.553  0.137  1.0
[/CIF]
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