The structure described by Ba2Mn2ClF7 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 Mn sites. In the first Mn site, Mn(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the second Mn site, Mn(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Mn(1), and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FBa3Mn tetrahedra. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FBa3Mn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   7.993
_cell_length_c   9.198
_cell_angle_alpha   73.136
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.705
_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  0.341  0.911  1.0
  Ba  Ba1  1  0.750  0.659  0.089  1.0
  Ba  Ba2  1  0.250  0.310  0.425  1.0
  Ba  Ba3  1  0.750  0.690  0.575  1.0
  Mn  Mn4  1  0.250  0.817  0.325  1.0
  Mn  Mn5  1  0.750  0.183  0.675  1.0
  Mn  Mn6  1  0.250  0.826  0.766  1.0
  Mn  Mn7  1  0.750  0.174  0.234  1.0
  Cl  Cl8  1  0.250  0.885  0.030  1.0
  Cl  Cl9  1  0.750  0.115  0.970  1.0
  F  F10  1  0.998  0.994  0.333  1.0
  F  F11  1  0.002  0.006  0.667  1.0
  F  F12  1  0.498  0.006  0.667  1.0
  F  F13  1  0.502  0.994  0.333  1.0
  F  F14  1  0.004  0.367  0.152  1.0
  F  F15  1  0.996  0.633  0.848  1.0
  F  F16  1  0.504  0.633  0.848  1.0
  F  F17  1  0.496  0.367  0.152  1.0
  F  F18  1  0.250  0.740  0.568  1.0
  F  F19  1  0.750  0.260  0.432  1.0
  F  F20  1  0.500  0.625  0.339  1.0
  F  F21  1  0.500  0.375  0.661  1.0
  F  F22  1  1.000  0.375  0.661  1.0
  F  F23  1  0.000  0.625  0.339  1.0
[/CIF]
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The structure described by Ba2Mn2ClF7 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 Mn sites. In the first Mn site, Mn(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the second Mn site, Mn(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Mn(1), and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FBa3Mn tetrahedra. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FBa3Mn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   7.993
_cell_length_c   9.198
_cell_angle_alpha   73.136
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.705
_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  0.341  0.911  1.0
  Ba  Ba1  1  0.750  0.659  0.089  1.0
  Ba  Ba2  1  0.250  0.310  0.425  1.0
  Ba  Ba3  1  0.750  0.690  0.575  1.0
  Mn  Mn4  1  0.250  0.817  0.325  1.0
  Mn  Mn5  1  0.750  0.183  0.675  1.0
  Mn  Mn6  1  0.250  0.826  0.766  1.0
  Mn  Mn7  1  0.750  0.174  0.234  1.0
  Cl  Cl8  1  0.250  0.885  0.030  1.0
  Cl  Cl9  1  0.750  0.115  0.970  1.0
  F  F10  1  0.998  0.994  0.333  1.0
  F  F11  1  0.002  0.006  0.667  1.0
  F  F12  1  0.498  0.006  0.667  1.0
  F  F13  1  0.502  0.994  0.333  1.0
  F  F14  1  0.004  0.367  0.152  1.0
  F  F15  1  0.996  0.633  0.848  1.0
  F  F16  1  0.504  0.633  0.848  1.0
  F  F17  1  0.496  0.367  0.152  1.0
  F  F18  1  0.250  0.740  0.568  1.0
  F  F19  1  0.750  0.260  0.432  1.0
  F  F20  1  0.500  0.625  0.339  1.0
  F  F21  1  0.500  0.375  0.661  1.0
  F  F22  1  1.000  0.375  0.661  1.0
  F  F23  1  0.000  0.625  0.339  1.0
[/CIF]
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