The material described by Ba2ZnAlF9 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent F(3), three equivalent F(1), three equivalent F(6), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(4), two equivalent F(5), four equivalent F(2), and four equivalent F(3) atoms. Zn(1) is bonded to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form ZnF6 octahedra that share corners with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. Al(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with three equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are six inequivalent F sites. In the first F site, F(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Zn(1), and one Al(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and one Zn(1) atom. In the fifth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Al(1) atom. In the sixth F site, F(3) is bonded to one Ba(1), two equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlZnF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   7.522
_cell_length_c   17.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.748
_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  0.750  0.940  0.784  1.0
  Ba  Ba1  1  0.750  0.560  0.284  1.0
  Ba  Ba2  1  0.250  0.060  0.216  1.0
  Ba  Ba3  1  0.250  0.440  0.716  1.0
  Ba  Ba4  1  0.250  0.289  0.464  1.0
  Ba  Ba5  1  0.250  0.211  0.964  1.0
  Ba  Ba6  1  0.750  0.711  0.536  1.0
  Ba  Ba7  1  0.750  0.789  0.036  1.0
  Al  Al8  1  0.750  0.417  0.874  1.0
  Al  Al9  1  0.750  0.083  0.374  1.0
  Al  Al10  1  0.250  0.583  0.126  1.0
  Al  Al11  1  0.250  0.917  0.626  1.0
  Zn  Zn12  1  0.250  0.733  0.911  1.0
  Zn  Zn13  1  0.250  0.767  0.411  1.0
  Zn  Zn14  1  0.750  0.267  0.089  1.0
  Zn  Zn15  1  0.750  0.233  0.589  1.0
  F  F16  1  0.750  0.565  0.796  1.0
  F  F17  1  0.750  0.935  0.296  1.0
  F  F18  1  0.250  0.435  0.204  1.0
  F  F19  1  0.250  0.065  0.704  1.0
  F  F20  1  0.520  0.953  0.424  1.0
  F  F21  1  0.980  0.547  0.924  1.0
  F  F22  1  0.020  0.047  0.576  1.0
  F  F23  1  0.480  0.453  0.076  1.0
  F  F24  1  0.480  0.047  0.576  1.0
  F  F25  1  0.020  0.453  0.076  1.0
  F  F26  1  0.980  0.953  0.424  1.0
  F  F27  1  0.520  0.547  0.924  1.0
  F  F28  1  0.999  0.577  0.419  1.0
  F  F29  1  0.501  0.923  0.919  1.0
  F  F30  1  0.499  0.423  0.581  1.0
  F  F31  1  0.001  0.077  0.081  1.0
  F  F32  1  0.001  0.423  0.581  1.0
  F  F33  1  0.499  0.077  0.081  1.0
  F  F34  1  0.501  0.577  0.419  1.0
  F  F35  1  0.999  0.923  0.919  1.0
  F  F36  1  0.518  0.224  0.337  1.0
  F  F37  1  0.982  0.276  0.837  1.0
  F  F38  1  0.018  0.776  0.663  1.0
  F  F39  1  0.482  0.724  0.163  1.0
  F  F40  1  0.482  0.776  0.663  1.0
  F  F41  1  0.018  0.724  0.163  1.0
  F  F42  1  0.982  0.224  0.337  1.0
  F  F43  1  0.518  0.276  0.837  1.0
  F  F44  1  0.250  0.775  0.537  1.0
  F  F45  1  0.250  0.725  0.037  1.0
  F  F46  1  0.750  0.225  0.463  1.0
  F  F47  1  0.750  0.275  0.963  1.0
  F  F48  1  0.250  0.721  0.803  1.0
  F  F49  1  0.250  0.779  0.303  1.0
  F  F50  1  0.750  0.279  0.197  1.0
  F  F51  1  0.750  0.221  0.697  1.0
[/CIF]
.
The material described by Ba2ZnAlF9 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent F(3), three equivalent F(1), three equivalent F(6), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(4), two equivalent F(5), four equivalent F(2), and four equivalent F(3) atoms. Zn(1) is bonded to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form ZnF6 octahedra that share corners with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. Al(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with three equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are six inequivalent F sites. In the first F site, F(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Zn(1), and one Al(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and one Zn(1) atom. In the fifth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Al(1) atom. In the sixth F site, F(3) is bonded to one Ba(1), two equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlZnF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   7.522
_cell_length_c   17.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.748
_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  0.750  0.940  0.784  1.0
  Ba  Ba1  1  0.750  0.560  0.284  1.0
  Ba  Ba2  1  0.250  0.060  0.216  1.0
  Ba  Ba3  1  0.250  0.440  0.716  1.0
  Ba  Ba4  1  0.250  0.289  0.464  1.0
  Ba  Ba5  1  0.250  0.211  0.964  1.0
  Ba  Ba6  1  0.750  0.711  0.536  1.0
  Ba  Ba7  1  0.750  0.789  0.036  1.0
  Al  Al8  1  0.750  0.417  0.874  1.0
  Al  Al9  1  0.750  0.083  0.374  1.0
  Al  Al10  1  0.250  0.583  0.126  1.0
  Al  Al11  1  0.250  0.917  0.626  1.0
  Zn  Zn12  1  0.250  0.733  0.911  1.0
  Zn  Zn13  1  0.250  0.767  0.411  1.0
  Zn  Zn14  1  0.750  0.267  0.089  1.0
  Zn  Zn15  1  0.750  0.233  0.589  1.0
  F  F16  1  0.750  0.565  0.796  1.0
  F  F17  1  0.750  0.935  0.296  1.0
  F  F18  1  0.250  0.435  0.204  1.0
  F  F19  1  0.250  0.065  0.704  1.0
  F  F20  1  0.520  0.953  0.424  1.0
  F  F21  1  0.980  0.547  0.924  1.0
  F  F22  1  0.020  0.047  0.576  1.0
  F  F23  1  0.480  0.453  0.076  1.0
  F  F24  1  0.480  0.047  0.576  1.0
  F  F25  1  0.020  0.453  0.076  1.0
  F  F26  1  0.980  0.953  0.424  1.0
  F  F27  1  0.520  0.547  0.924  1.0
  F  F28  1  0.999  0.577  0.419  1.0
  F  F29  1  0.501  0.923  0.919  1.0
  F  F30  1  0.499  0.423  0.581  1.0
  F  F31  1  0.001  0.077  0.081  1.0
  F  F32  1  0.001  0.423  0.581  1.0
  F  F33  1  0.499  0.077  0.081  1.0
  F  F34  1  0.501  0.577  0.419  1.0
  F  F35  1  0.999  0.923  0.919  1.0
  F  F36  1  0.518  0.224  0.337  1.0
  F  F37  1  0.982  0.276  0.837  1.0
  F  F38  1  0.018  0.776  0.663  1.0
  F  F39  1  0.482  0.724  0.163  1.0
  F  F40  1  0.482  0.776  0.663  1.0
  F  F41  1  0.018  0.724  0.163  1.0
  F  F42  1  0.982  0.224  0.337  1.0
  F  F43  1  0.518  0.276  0.837  1.0
  F  F44  1  0.250  0.775  0.537  1.0
  F  F45  1  0.250  0.725  0.037  1.0
  F  F46  1  0.750  0.225  0.463  1.0
  F  F47  1  0.750  0.275  0.963  1.0
  F  F48  1  0.250  0.721  0.803  1.0
  F  F49  1  0.250  0.779  0.303  1.0
  F  F50  1  0.750  0.279  0.197  1.0
  F  F51  1  0.750  0.221  0.697  1.0
[/CIF]
.