The structure described by BaFe2F7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(7), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(2) atom. In the second F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the third F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Fe(2) atom. In the fifth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_BaFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.955
_cell_length_b   5.415
_cell_length_c   9.101
_cell_angle_alpha   85.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.886
_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  0.663  0.774  0.537  1.0
  Ba  Ba1  1  0.337  0.226  0.463  1.0
  Ba  Ba2  1  0.163  0.226  0.963  1.0
  Ba  Ba3  1  0.837  0.774  0.037  1.0
  Fe  Fe4  1  0.066  0.818  0.619  1.0
  Fe  Fe5  1  0.934  0.182  0.381  1.0
  Fe  Fe6  1  0.566  0.182  0.881  1.0
  Fe  Fe7  1  0.434  0.818  0.119  1.0
  Fe  Fe8  1  0.377  0.690  0.741  1.0
  Fe  Fe9  1  0.623  0.310  0.259  1.0
  Fe  Fe10  1  0.877  0.310  0.759  1.0
  Fe  Fe11  1  0.123  0.690  0.241  1.0
  F  F12  1  0.908  0.857  0.504  1.0
  F  F13  1  0.092  0.143  0.496  1.0
  F  F14  1  0.408  0.143  0.996  1.0
  F  F15  1  0.592  0.857  0.004  1.0
  F  F16  1  0.287  0.394  0.723  1.0
  F  F17  1  0.713  0.606  0.277  1.0
  F  F18  1  0.787  0.606  0.777  1.0
  F  F19  1  0.213  0.394  0.223  1.0
  F  F20  1  0.482  0.991  0.726  1.0
  F  F21  1  0.518  0.009  0.274  1.0
  F  F22  1  0.982  0.009  0.774  1.0
  F  F23  1  0.018  0.991  0.226  1.0
  F  F24  1  0.035  0.509  0.740  1.0
  F  F25  1  0.965  0.491  0.260  1.0
  F  F26  1  0.535  0.491  0.760  1.0
  F  F27  1  0.465  0.509  0.240  1.0
  F  F28  1  0.226  0.900  0.713  1.0
  F  F29  1  0.774  0.100  0.287  1.0
  F  F30  1  0.726  0.100  0.787  1.0
  F  F31  1  0.274  0.900  0.213  1.0
  F  F32  1  0.409  0.717  0.525  1.0
  F  F33  1  0.591  0.283  0.475  1.0
  F  F34  1  0.909  0.283  0.975  1.0
  F  F35  1  0.091  0.717  0.025  1.0
  F  F36  1  0.354  0.659  0.956  1.0
  F  F37  1  0.646  0.341  0.044  1.0
  F  F38  1  0.854  0.341  0.544  1.0
  F  F39  1  0.146  0.659  0.456  1.0
[/CIF]
.
The structure described by BaFe2F7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(7), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(2) atom. In the second F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the third F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Fe(2) atom. In the fifth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_BaFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.955
_cell_length_b   5.415
_cell_length_c   9.101
_cell_angle_alpha   85.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.886
_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  0.663  0.774  0.537  1.0
  Ba  Ba1  1  0.337  0.226  0.463  1.0
  Ba  Ba2  1  0.163  0.226  0.963  1.0
  Ba  Ba3  1  0.837  0.774  0.037  1.0
  Fe  Fe4  1  0.066  0.818  0.619  1.0
  Fe  Fe5  1  0.934  0.182  0.381  1.0
  Fe  Fe6  1  0.566  0.182  0.881  1.0
  Fe  Fe7  1  0.434  0.818  0.119  1.0
  Fe  Fe8  1  0.377  0.690  0.741  1.0
  Fe  Fe9  1  0.623  0.310  0.259  1.0
  Fe  Fe10  1  0.877  0.310  0.759  1.0
  Fe  Fe11  1  0.123  0.690  0.241  1.0
  F  F12  1  0.908  0.857  0.504  1.0
  F  F13  1  0.092  0.143  0.496  1.0
  F  F14  1  0.408  0.143  0.996  1.0
  F  F15  1  0.592  0.857  0.004  1.0
  F  F16  1  0.287  0.394  0.723  1.0
  F  F17  1  0.713  0.606  0.277  1.0
  F  F18  1  0.787  0.606  0.777  1.0
  F  F19  1  0.213  0.394  0.223  1.0
  F  F20  1  0.482  0.991  0.726  1.0
  F  F21  1  0.518  0.009  0.274  1.0
  F  F22  1  0.982  0.009  0.774  1.0
  F  F23  1  0.018  0.991  0.226  1.0
  F  F24  1  0.035  0.509  0.740  1.0
  F  F25  1  0.965  0.491  0.260  1.0
  F  F26  1  0.535  0.491  0.760  1.0
  F  F27  1  0.465  0.509  0.240  1.0
  F  F28  1  0.226  0.900  0.713  1.0
  F  F29  1  0.774  0.100  0.287  1.0
  F  F30  1  0.726  0.100  0.787  1.0
  F  F31  1  0.274  0.900  0.213  1.0
  F  F32  1  0.409  0.717  0.525  1.0
  F  F33  1  0.591  0.283  0.475  1.0
  F  F34  1  0.909  0.283  0.975  1.0
  F  F35  1  0.091  0.717  0.025  1.0
  F  F36  1  0.354  0.659  0.956  1.0
  F  F37  1  0.646  0.341  0.044  1.0
  F  F38  1  0.854  0.341  0.544  1.0
  F  F39  1  0.146  0.659  0.456  1.0
[/CIF]
.