The crystal structure described by Ba3MnF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent F(1) and four equivalent F(3) atoms to form corner-sharing BaF8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing BaF8 hexagonal bipyramids. Mn(1) is bonded in a distorted square co-planar geometry to four equivalent F(1) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Ba(2) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba3MnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.167
_cell_length_b   8.167
_cell_length_c   6.800
_cell_angle_alpha   88.674
_cell_angle_beta   88.674
_cell_angle_gamma   119.355
_symmetry_Int_Tables_number   1
_cell_volume   394.948
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.140  0.281  0.223  1.0
  F  F5  1  0.860  0.719  0.777  1.0
  F  F6  1  0.723  0.292  0.221  1.0
  F  F7  1  0.719  0.860  0.777  1.0
  F  F8  1  0.277  0.708  0.779  1.0
  F  F9  1  0.281  0.140  0.223  1.0
  F  F10  1  0.015  0.196  0.836  1.0
  F  F11  1  0.708  0.277  0.779  1.0
  F  F12  1  0.985  0.804  0.164  1.0
  F  F13  1  0.292  0.723  0.221  1.0
  F  F14  1  0.804  0.985  0.164  1.0
  F  F15  1  0.196  0.015  0.836  1.0
[/CIF]
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The crystal structure described by Ba3MnF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent F(1) and four equivalent F(3) atoms to form corner-sharing BaF8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing BaF8 hexagonal bipyramids. Mn(1) is bonded in a distorted square co-planar geometry to four equivalent F(1) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Ba(2) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba3MnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.167
_cell_length_b   8.167
_cell_length_c   6.800
_cell_angle_alpha   88.674
_cell_angle_beta   88.674
_cell_angle_gamma   119.355
_symmetry_Int_Tables_number   1
_cell_volume   394.948
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.140  0.281  0.223  1.0
  F  F5  1  0.860  0.719  0.777  1.0
  F  F6  1  0.723  0.292  0.221  1.0
  F  F7  1  0.719  0.860  0.777  1.0
  F  F8  1  0.277  0.708  0.779  1.0
  F  F9  1  0.281  0.140  0.223  1.0
  F  F10  1  0.015  0.196  0.836  1.0
  F  F11  1  0.708  0.277  0.779  1.0
  F  F12  1  0.985  0.804  0.164  1.0
  F  F13  1  0.292  0.723  0.221  1.0
  F  F14  1  0.804  0.985  0.164  1.0
  F  F15  1  0.196  0.015  0.836  1.0
[/CIF]
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