The material 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 in a distorted hexagonal bipyramidal geometry to four equivalent F(1) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Mn(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Ba(2) 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 Crystallographic Information File (CIF) [CIF]
data_Ba3MnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.869
_cell_length_b   8.545
_cell_length_c   8.761
_cell_angle_alpha   119.187
_cell_angle_beta   108.991
_cell_angle_gamma   48.139
_symmetry_Int_Tables_number   1
_cell_volume   383.044
_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  0.807  0.616  0.777  1.0
  F  F5  1  0.193  0.384  0.223  1.0
  F  F6  1  0.735  0.906  0.479  1.0
  F  F7  1  0.193  0.161  0.777  1.0
  F  F8  1  0.265  0.094  0.521  1.0
  F  F9  1  0.807  0.839  0.223  1.0
  F  F10  1  0.189  0.878  0.832  1.0
  F  F11  1  0.265  0.573  0.479  1.0
  F  F12  1  0.811  0.122  0.168  1.0
  F  F13  1  0.735  0.427  0.521  1.0
  F  F14  1  0.811  0.954  0.832  1.0
  F  F15  1  0.189  0.046  0.168  1.0
[/CIF]
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The material 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 in a distorted hexagonal bipyramidal geometry to four equivalent F(1) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Mn(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Ba(2) 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 Crystallographic Information File (CIF) [CIF]
data_Ba3MnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.869
_cell_length_b   8.545
_cell_length_c   8.761
_cell_angle_alpha   119.187
_cell_angle_beta   108.991
_cell_angle_gamma   48.139
_symmetry_Int_Tables_number   1
_cell_volume   383.044
_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  0.807  0.616  0.777  1.0
  F  F5  1  0.193  0.384  0.223  1.0
  F  F6  1  0.735  0.906  0.479  1.0
  F  F7  1  0.193  0.161  0.777  1.0
  F  F8  1  0.265  0.094  0.521  1.0
  F  F9  1  0.807  0.839  0.223  1.0
  F  F10  1  0.189  0.878  0.832  1.0
  F  F11  1  0.265  0.573  0.479  1.0
  F  F12  1  0.811  0.122  0.168  1.0
  F  F13  1  0.735  0.427  0.521  1.0
  F  F14  1  0.811  0.954  0.832  1.0
  F  F15  1  0.189  0.046  0.168  1.0
[/CIF]
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