The compound described by Ba3MnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1) and four equivalent F(2) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Mn(1) atom. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(3), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.742
_cell_length_b   8.035
_cell_length_c   7.674
_cell_angle_alpha   121.487
_cell_angle_beta   66.104
_cell_angle_gamma   148.194
_symmetry_Int_Tables_number   1
_cell_volume   213.777
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.757  0.946  0.272  1.0
  F  F5  1  0.243  0.054  0.728  1.0
  F  F6  1  0.612  0.699  0.773  1.0
  F  F7  1  0.388  0.301  0.227  1.0
  F  F8  1  0.926  0.631  0.917  1.0
  F  F9  1  0.074  0.369  0.083  1.0
[/CIF]
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The compound described by Ba3MnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1) and four equivalent F(2) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Mn(1) atom. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(3), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.742
_cell_length_b   8.035
_cell_length_c   7.674
_cell_angle_alpha   121.487
_cell_angle_beta   66.104
_cell_angle_gamma   148.194
_symmetry_Int_Tables_number   1
_cell_volume   213.777
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.757  0.946  0.272  1.0
  F  F5  1  0.243  0.054  0.728  1.0
  F  F6  1  0.612  0.699  0.773  1.0
  F  F7  1  0.388  0.301  0.227  1.0
  F  F8  1  0.926  0.631  0.917  1.0
  F  F9  1  0.074  0.369  0.083  1.0
[/CIF]
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