The material described by Ba7Fe7F34 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(2), one F(6), one F(7), one F(8), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one F(6), two equivalent F(10), two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(2), one F(5), one F(7), and one F(8) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second Fe site, Fe(2) is bonded to one F(3), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the third Fe site, Fe(3) is bonded to two equivalent F(9) and four equivalent F(8) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are ten inequivalent F sites. In the first F site, F(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom. In the second F site, F(3) is bonded in a distorted linear geometry to one Ba(2) and one Fe(2) atom. In the third F site, F(4) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Fe(2) atom. In the fourth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Fe(2) atom. In the sixth F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the seventh F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(1), and one Fe(3) atom. In the eighth F site, F(9) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Fe(3) atom. In the ninth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the tenth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba7Fe7F34
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.399
_cell_length_b   10.399
_cell_length_c   7.929
_cell_angle_alpha   79.716
_cell_angle_beta   79.716
_cell_angle_gamma   67.511
_symmetry_Int_Tables_number   1
_cell_volume   773.808
_cell_formula_units_Z   1
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  0.450  0.840  0.200  1.0
  Ba  Ba1  1  0.550  0.160  0.800  1.0
  Ba  Ba2  1  0.160  0.550  0.800  1.0
  Ba  Ba3  1  0.840  0.450  0.200  1.0
  Ba  Ba4  1  0.000  0.000  0.500  1.0
  Ba  Ba5  1  0.738  0.738  0.615  1.0
  Ba  Ba6  1  0.262  0.262  0.385  1.0
  Fe  Fe7  1  0.648  0.137  0.300  1.0
  Fe  Fe8  1  0.352  0.863  0.700  1.0
  Fe  Fe9  1  0.863  0.352  0.700  1.0
  Fe  Fe10  1  0.137  0.648  0.300  1.0
  Fe  Fe11  1  0.835  0.835  0.040  1.0
  Fe  Fe12  1  0.165  0.165  0.960  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  F  F14  1  0.219  0.784  0.304  1.0
  F  F15  1  0.781  0.216  0.696  1.0
  F  F16  1  0.216  0.781  0.696  1.0
  F  F17  1  0.784  0.219  0.304  1.0
  F  F18  1  0.738  0.998  0.489  1.0
  F  F19  1  0.262  0.002  0.511  1.0
  F  F20  1  0.002  0.262  0.511  1.0
  F  F21  1  0.998  0.738  0.489  1.0
  F  F22  1  0.898  0.898  0.807  1.0
  F  F23  1  0.102  0.102  0.193  1.0
  F  F24  1  0.348  0.111  0.043  1.0
  F  F25  1  0.652  0.889  0.957  1.0
  F  F26  1  0.889  0.652  0.957  1.0
  F  F27  1  0.111  0.348  0.043  1.0
  F  F28  1  0.776  0.021  0.119  1.0
  F  F29  1  0.224  0.979  0.881  1.0
  F  F30  1  0.979  0.224  0.881  1.0
  F  F31  1  0.021  0.776  0.119  1.0
  F  F32  1  0.754  0.754  0.256  1.0
  F  F33  1  0.246  0.246  0.744  1.0
  F  F34  1  0.509  0.244  0.472  1.0
  F  F35  1  0.491  0.756  0.528  1.0
  F  F36  1  0.756  0.491  0.528  1.0
  F  F37  1  0.244  0.509  0.472  1.0
  F  F38  1  0.551  0.283  0.116  1.0
  F  F39  1  0.449  0.717  0.884  1.0
  F  F40  1  0.717  0.449  0.884  1.0
  F  F41  1  0.283  0.551  0.116  1.0
  F  F42  1  0.571  0.571  0.177  1.0
  F  F43  1  0.429  0.429  0.823  1.0
  F  F44  1  0.518  0.044  0.300  1.0
  F  F45  1  0.482  0.956  0.700  1.0
  F  F46  1  0.956  0.482  0.700  1.0
  F  F47  1  0.044  0.518  0.300  1.0
[/CIF]
.
The material described by Ba7Fe7F34 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(2), one F(6), one F(7), one F(8), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one F(6), two equivalent F(10), two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(2), one F(5), one F(7), and one F(8) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second Fe site, Fe(2) is bonded to one F(3), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the third Fe site, Fe(3) is bonded to two equivalent F(9) and four equivalent F(8) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are ten inequivalent F sites. In the first F site, F(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom. In the second F site, F(3) is bonded in a distorted linear geometry to one Ba(2) and one Fe(2) atom. In the third F site, F(4) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Fe(2) atom. In the fourth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one Fe(2) atom. In the sixth F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the seventh F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(1), and one Fe(3) atom. In the eighth F site, F(9) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Fe(3) atom. In the ninth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the tenth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba7Fe7F34
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.399
_cell_length_b   10.399
_cell_length_c   7.929
_cell_angle_alpha   79.716
_cell_angle_beta   79.716
_cell_angle_gamma   67.511
_symmetry_Int_Tables_number   1
_cell_volume   773.808
_cell_formula_units_Z   1
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  0.450  0.840  0.200  1.0
  Ba  Ba1  1  0.550  0.160  0.800  1.0
  Ba  Ba2  1  0.160  0.550  0.800  1.0
  Ba  Ba3  1  0.840  0.450  0.200  1.0
  Ba  Ba4  1  0.000  0.000  0.500  1.0
  Ba  Ba5  1  0.738  0.738  0.615  1.0
  Ba  Ba6  1  0.262  0.262  0.385  1.0
  Fe  Fe7  1  0.648  0.137  0.300  1.0
  Fe  Fe8  1  0.352  0.863  0.700  1.0
  Fe  Fe9  1  0.863  0.352  0.700  1.0
  Fe  Fe10  1  0.137  0.648  0.300  1.0
  Fe  Fe11  1  0.835  0.835  0.040  1.0
  Fe  Fe12  1  0.165  0.165  0.960  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  F  F14  1  0.219  0.784  0.304  1.0
  F  F15  1  0.781  0.216  0.696  1.0
  F  F16  1  0.216  0.781  0.696  1.0
  F  F17  1  0.784  0.219  0.304  1.0
  F  F18  1  0.738  0.998  0.489  1.0
  F  F19  1  0.262  0.002  0.511  1.0
  F  F20  1  0.002  0.262  0.511  1.0
  F  F21  1  0.998  0.738  0.489  1.0
  F  F22  1  0.898  0.898  0.807  1.0
  F  F23  1  0.102  0.102  0.193  1.0
  F  F24  1  0.348  0.111  0.043  1.0
  F  F25  1  0.652  0.889  0.957  1.0
  F  F26  1  0.889  0.652  0.957  1.0
  F  F27  1  0.111  0.348  0.043  1.0
  F  F28  1  0.776  0.021  0.119  1.0
  F  F29  1  0.224  0.979  0.881  1.0
  F  F30  1  0.979  0.224  0.881  1.0
  F  F31  1  0.021  0.776  0.119  1.0
  F  F32  1  0.754  0.754  0.256  1.0
  F  F33  1  0.246  0.246  0.744  1.0
  F  F34  1  0.509  0.244  0.472  1.0
  F  F35  1  0.491  0.756  0.528  1.0
  F  F36  1  0.756  0.491  0.528  1.0
  F  F37  1  0.244  0.509  0.472  1.0
  F  F38  1  0.551  0.283  0.116  1.0
  F  F39  1  0.449  0.717  0.884  1.0
  F  F40  1  0.717  0.449  0.884  1.0
  F  F41  1  0.283  0.551  0.116  1.0
  F  F42  1  0.571  0.571  0.177  1.0
  F  F43  1  0.429  0.429  0.823  1.0
  F  F44  1  0.518  0.044  0.300  1.0
  F  F45  1  0.482  0.956  0.700  1.0
  F  F46  1  0.956  0.482  0.700  1.0
  F  F47  1  0.044  0.518  0.300  1.0
[/CIF]
.