The material described by Ba2CuAlF9 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 10-coordinate geometry to one F(2), one F(4), two equivalent F(1), two equivalent F(3), two equivalent F(5), 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(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms. Cu(1) is bonded to one F(1), one F(3), one F(5), one F(7), and one F(9) atom to form distorted CuF5 trigonal bipyramids that share corners with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. Al(1) is bonded to one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form AlF6 octahedra that share corners with two equivalent Cu(1)F5 trigonal bipyramids. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(1) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Cu(1), and one Al(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_Ba2AlCuF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   5.494
_cell_length_c   9.418
_cell_angle_alpha   89.090
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.168
_cell_formula_units_Z   2
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  0.661  0.238  0.945  1.0
  Ba  Ba1  1  0.161  0.762  0.055  1.0
  Ba  Ba2  1  0.389  0.752  0.588  1.0
  Ba  Ba3  1  0.889  0.248  0.412  1.0
  Al  Al4  1  0.365  0.269  0.323  1.0
  Al  Al5  1  0.865  0.731  0.677  1.0
  Cu  Cu6  1  0.670  0.753  0.232  1.0
  Cu  Cu7  1  0.170  0.247  0.768  1.0
  F  F8  1  0.844  0.984  0.173  1.0
  F  F9  1  0.344  0.016  0.827  1.0
  F  F10  1  0.199  0.035  0.306  1.0
  F  F11  1  0.699  0.965  0.694  1.0
  F  F12  1  0.825  0.495  0.172  1.0
  F  F13  1  0.325  0.505  0.828  1.0
  F  F14  1  0.195  0.507  0.330  1.0
  F  F15  1  0.695  0.493  0.670  1.0
  F  F16  1  0.517  0.807  0.052  1.0
  F  F17  1  0.017  0.193  0.948  1.0
  F  F18  1  0.350  0.242  0.518  1.0
  F  F19  1  0.850  0.758  0.482  1.0
  F  F20  1  0.547  0.032  0.341  1.0
  F  F21  1  0.047  0.968  0.659  1.0
  F  F22  1  0.396  0.310  0.138  1.0
  F  F23  1  0.896  0.690  0.862  1.0
  F  F24  1  0.543  0.509  0.357  1.0
  F  F25  1  0.043  0.491  0.643  1.0
[/CIF]
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The material described by Ba2CuAlF9 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 10-coordinate geometry to one F(2), one F(4), two equivalent F(1), two equivalent F(3), two equivalent F(5), 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(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms. Cu(1) is bonded to one F(1), one F(3), one F(5), one F(7), and one F(9) atom to form distorted CuF5 trigonal bipyramids that share corners with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. Al(1) is bonded to one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form AlF6 octahedra that share corners with two equivalent Cu(1)F5 trigonal bipyramids. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Al(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(1) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Cu(1), and one Al(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_Ba2AlCuF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   5.494
_cell_length_c   9.418
_cell_angle_alpha   89.090
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.168
_cell_formula_units_Z   2
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  0.661  0.238  0.945  1.0
  Ba  Ba1  1  0.161  0.762  0.055  1.0
  Ba  Ba2  1  0.389  0.752  0.588  1.0
  Ba  Ba3  1  0.889  0.248  0.412  1.0
  Al  Al4  1  0.365  0.269  0.323  1.0
  Al  Al5  1  0.865  0.731  0.677  1.0
  Cu  Cu6  1  0.670  0.753  0.232  1.0
  Cu  Cu7  1  0.170  0.247  0.768  1.0
  F  F8  1  0.844  0.984  0.173  1.0
  F  F9  1  0.344  0.016  0.827  1.0
  F  F10  1  0.199  0.035  0.306  1.0
  F  F11  1  0.699  0.965  0.694  1.0
  F  F12  1  0.825  0.495  0.172  1.0
  F  F13  1  0.325  0.505  0.828  1.0
  F  F14  1  0.195  0.507  0.330  1.0
  F  F15  1  0.695  0.493  0.670  1.0
  F  F16  1  0.517  0.807  0.052  1.0
  F  F17  1  0.017  0.193  0.948  1.0
  F  F18  1  0.350  0.242  0.518  1.0
  F  F19  1  0.850  0.758  0.482  1.0
  F  F20  1  0.547  0.032  0.341  1.0
  F  F21  1  0.047  0.968  0.659  1.0
  F  F22  1  0.396  0.310  0.138  1.0
  F  F23  1  0.896  0.690  0.862  1.0
  F  F24  1  0.543  0.509  0.357  1.0
  F  F25  1  0.043  0.491  0.643  1.0
[/CIF]
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