The material described by BaFeZnF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with three equivalent Zn(1)F6 octahedra and  an edgeedge with one Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Zn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form ZnF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Zn(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Zn(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_BaZnFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.114
_cell_length_b   5.699
_cell_length_c   9.727
_cell_angle_alpha   86.876
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   559.815
_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  0.321  0.738  0.499  1.0
  Ba  Ba1  1  0.821  0.262  0.001  1.0
  Ba  Ba2  1  0.679  0.262  0.501  1.0
  Ba  Ba3  1  0.179  0.738  0.999  1.0
  Zn  Zn4  1  0.398  0.299  0.811  1.0
  Zn  Zn5  1  0.898  0.701  0.689  1.0
  Zn  Zn6  1  0.102  0.299  0.311  1.0
  Zn  Zn7  1  0.602  0.701  0.189  1.0
  Fe  Fe8  1  0.610  0.803  0.812  1.0
  Fe  Fe9  1  0.390  0.197  0.188  1.0
  Fe  Fe10  1  0.890  0.803  0.312  1.0
  Fe  Fe11  1  0.110  0.197  0.688  1.0
  F  F12  1  0.443  0.890  0.123  1.0
  F  F13  1  0.050  0.635  0.369  1.0
  F  F14  1  0.709  0.527  0.753  1.0
  F  F15  1  0.291  0.473  0.247  1.0
  F  F16  1  0.459  0.110  0.367  1.0
  F  F17  1  0.811  0.741  0.498  1.0
  F  F18  1  0.776  0.975  0.753  1.0
  F  F19  1  0.959  0.890  0.133  1.0
  F  F20  1  0.450  0.635  0.869  1.0
  F  F21  1  0.209  0.473  0.747  1.0
  F  F22  1  0.057  0.890  0.623  1.0
  F  F23  1  0.557  0.110  0.877  1.0
  F  F24  1  0.276  0.025  0.747  1.0
  F  F25  1  0.958  0.611  0.875  1.0
  F  F26  1  0.541  0.890  0.633  1.0
  F  F27  1  0.041  0.110  0.867  1.0
  F  F28  1  0.224  0.025  0.247  1.0
  F  F29  1  0.943  0.110  0.377  1.0
  F  F30  1  0.458  0.389  0.625  1.0
  F  F31  1  0.950  0.365  0.631  1.0
  F  F32  1  0.042  0.389  0.125  1.0
  F  F33  1  0.724  0.975  0.253  1.0
  F  F34  1  0.542  0.611  0.375  1.0
  F  F35  1  0.311  0.259  0.002  1.0
  F  F36  1  0.189  0.259  0.502  1.0
  F  F37  1  0.689  0.741  0.998  1.0
  F  F38  1  0.550  0.365  0.131  1.0
  F  F39  1  0.791  0.527  0.253  1.0
[/CIF]
.
The material described by BaFeZnF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with three equivalent Zn(1)F6 octahedra and  an edgeedge with one Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Zn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form ZnF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Zn(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Zn(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Fe(1), and one Zn(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_BaZnFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.114
_cell_length_b   5.699
_cell_length_c   9.727
_cell_angle_alpha   86.876
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   559.815
_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  0.321  0.738  0.499  1.0
  Ba  Ba1  1  0.821  0.262  0.001  1.0
  Ba  Ba2  1  0.679  0.262  0.501  1.0
  Ba  Ba3  1  0.179  0.738  0.999  1.0
  Zn  Zn4  1  0.398  0.299  0.811  1.0
  Zn  Zn5  1  0.898  0.701  0.689  1.0
  Zn  Zn6  1  0.102  0.299  0.311  1.0
  Zn  Zn7  1  0.602  0.701  0.189  1.0
  Fe  Fe8  1  0.610  0.803  0.812  1.0
  Fe  Fe9  1  0.390  0.197  0.188  1.0
  Fe  Fe10  1  0.890  0.803  0.312  1.0
  Fe  Fe11  1  0.110  0.197  0.688  1.0
  F  F12  1  0.443  0.890  0.123  1.0
  F  F13  1  0.050  0.635  0.369  1.0
  F  F14  1  0.709  0.527  0.753  1.0
  F  F15  1  0.291  0.473  0.247  1.0
  F  F16  1  0.459  0.110  0.367  1.0
  F  F17  1  0.811  0.741  0.498  1.0
  F  F18  1  0.776  0.975  0.753  1.0
  F  F19  1  0.959  0.890  0.133  1.0
  F  F20  1  0.450  0.635  0.869  1.0
  F  F21  1  0.209  0.473  0.747  1.0
  F  F22  1  0.057  0.890  0.623  1.0
  F  F23  1  0.557  0.110  0.877  1.0
  F  F24  1  0.276  0.025  0.747  1.0
  F  F25  1  0.958  0.611  0.875  1.0
  F  F26  1  0.541  0.890  0.633  1.0
  F  F27  1  0.041  0.110  0.867  1.0
  F  F28  1  0.224  0.025  0.247  1.0
  F  F29  1  0.943  0.110  0.377  1.0
  F  F30  1  0.458  0.389  0.625  1.0
  F  F31  1  0.950  0.365  0.631  1.0
  F  F32  1  0.042  0.389  0.125  1.0
  F  F33  1  0.724  0.975  0.253  1.0
  F  F34  1  0.542  0.611  0.375  1.0
  F  F35  1  0.311  0.259  0.002  1.0
  F  F36  1  0.189  0.259  0.502  1.0
  F  F37  1  0.689  0.741  0.998  1.0
  F  F38  1  0.550  0.365  0.131  1.0
  F  F39  1  0.791  0.527  0.253  1.0
[/CIF]
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