The material described by Ba2Fe2ClF7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. In the second Fe site, Fe(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. Cl(1) is bonded to three equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted ClBa3Fe2 trigonal bipyramids that share corners with four equivalent F(4)Ba3Fe tetrahedra, corners with ten equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids, edges with two equivalent F(2)Ba3Fe tetrahedra, edges with two equivalent F(4)Ba3Fe tetrahedra, and edges with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Fe(2) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(2)Ba3Fe tetrahedra, corners with six equivalent F(4)Ba3Fe tetrahedra, corners with five equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Fe tetrahedra, edges with three equivalent F(2)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Fe(1) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(4)Ba3Fe tetrahedra, corners with six equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Ba3Fe tetrahedra, edges with three equivalent F(4)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Ba2Fe2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.827
_cell_length_b   8.003
_cell_length_c   9.184
_cell_angle_alpha   73.305
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.287
_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  0.250  0.335  0.912  1.0
  Ba  Ba1  1  0.750  0.665  0.088  1.0
  Ba  Ba2  1  0.250  0.305  0.426  1.0
  Ba  Ba3  1  0.750  0.695  0.574  1.0
  Fe  Fe4  1  0.250  0.816  0.325  1.0
  Fe  Fe5  1  0.750  0.184  0.675  1.0
  Fe  Fe6  1  0.250  0.825  0.766  1.0
  Fe  Fe7  1  0.750  0.175  0.234  1.0
  Cl  Cl8  1  0.250  0.883  0.030  1.0
  Cl  Cl9  1  0.750  0.117  0.970  1.0
  F  F10  1  0.998  0.995  0.331  1.0
  F  F11  1  0.002  0.005  0.669  1.0
  F  F12  1  0.498  0.005  0.669  1.0
  F  F13  1  0.502  0.995  0.331  1.0
  F  F14  1  0.998  0.365  0.152  1.0
  F  F15  1  0.002  0.635  0.848  1.0
  F  F16  1  0.498  0.635  0.848  1.0
  F  F17  1  0.502  0.365  0.152  1.0
  F  F18  1  0.250  0.743  0.567  1.0
  F  F19  1  0.750  0.257  0.433  1.0
  F  F20  1  0.494  0.626  0.339  1.0
  F  F21  1  0.506  0.374  0.661  1.0
  F  F22  1  0.994  0.374  0.661  1.0
  F  F23  1  0.006  0.626  0.339  1.0
[/CIF]
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The material described by Ba2Fe2ClF7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. In the second Fe site, Fe(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. Cl(1) is bonded to three equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted ClBa3Fe2 trigonal bipyramids that share corners with four equivalent F(4)Ba3Fe tetrahedra, corners with ten equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids, edges with two equivalent F(2)Ba3Fe tetrahedra, edges with two equivalent F(4)Ba3Fe tetrahedra, and edges with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Fe(2) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(2)Ba3Fe tetrahedra, corners with six equivalent F(4)Ba3Fe tetrahedra, corners with five equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Fe tetrahedra, edges with three equivalent F(2)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Fe(1) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(4)Ba3Fe tetrahedra, corners with six equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Ba3Fe tetrahedra, edges with three equivalent F(4)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Ba2Fe2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.827
_cell_length_b   8.003
_cell_length_c   9.184
_cell_angle_alpha   73.305
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.287
_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  0.250  0.335  0.912  1.0
  Ba  Ba1  1  0.750  0.665  0.088  1.0
  Ba  Ba2  1  0.250  0.305  0.426  1.0
  Ba  Ba3  1  0.750  0.695  0.574  1.0
  Fe  Fe4  1  0.250  0.816  0.325  1.0
  Fe  Fe5  1  0.750  0.184  0.675  1.0
  Fe  Fe6  1  0.250  0.825  0.766  1.0
  Fe  Fe7  1  0.750  0.175  0.234  1.0
  Cl  Cl8  1  0.250  0.883  0.030  1.0
  Cl  Cl9  1  0.750  0.117  0.970  1.0
  F  F10  1  0.998  0.995  0.331  1.0
  F  F11  1  0.002  0.005  0.669  1.0
  F  F12  1  0.498  0.005  0.669  1.0
  F  F13  1  0.502  0.995  0.331  1.0
  F  F14  1  0.998  0.365  0.152  1.0
  F  F15  1  0.002  0.635  0.848  1.0
  F  F16  1  0.498  0.635  0.848  1.0
  F  F17  1  0.502  0.365  0.152  1.0
  F  F18  1  0.250  0.743  0.567  1.0
  F  F19  1  0.750  0.257  0.433  1.0
  F  F20  1  0.494  0.626  0.339  1.0
  F  F21  1  0.506  0.374  0.661  1.0
  F  F22  1  0.994  0.374  0.661  1.0
  F  F23  1  0.006  0.626  0.339  1.0
[/CIF]
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