The material structure described by Ba3TiF12 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 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form edge-sharing BaF8 hexagonal bipyramids. Ti(1) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba3TiF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.842
_cell_length_b   9.402
_cell_length_c   8.059
_cell_angle_alpha   125.682
_cell_angle_beta   93.985
_cell_angle_gamma   83.157
_symmetry_Int_Tables_number   1
_cell_volume   418.126
_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
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.852  0.331  0.633  1.0
  F  F5  1  0.148  0.669  0.367  1.0
  F  F6  1  0.818  0.973  0.182  1.0
  F  F7  1  0.148  0.301  0.633  1.0
  F  F8  1  0.182  0.027  0.818  1.0
  F  F9  1  0.852  0.699  0.367  1.0
  F  F10  1  0.176  0.777  0.820  1.0
  F  F11  1  0.182  0.210  0.182  1.0
  F  F12  1  0.824  0.223  0.180  1.0
  F  F13  1  0.818  0.790  0.818  1.0
  F  F14  1  0.824  0.042  0.820  1.0
  F  F15  1  0.176  0.958  0.180  1.0
[/CIF]
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The material structure described by Ba3TiF12 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 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form edge-sharing BaF8 hexagonal bipyramids. Ti(1) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba3TiF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.842
_cell_length_b   9.402
_cell_length_c   8.059
_cell_angle_alpha   125.682
_cell_angle_beta   93.985
_cell_angle_gamma   83.157
_symmetry_Int_Tables_number   1
_cell_volume   418.126
_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
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.852  0.331  0.633  1.0
  F  F5  1  0.148  0.669  0.367  1.0
  F  F6  1  0.818  0.973  0.182  1.0
  F  F7  1  0.148  0.301  0.633  1.0
  F  F8  1  0.182  0.027  0.818  1.0
  F  F9  1  0.852  0.699  0.367  1.0
  F  F10  1  0.176  0.777  0.820  1.0
  F  F11  1  0.182  0.210  0.182  1.0
  F  F12  1  0.824  0.223  0.180  1.0
  F  F13  1  0.818  0.790  0.818  1.0
  F  F14  1  0.824  0.042  0.820  1.0
  F  F15  1  0.176  0.958  0.180  1.0
[/CIF]
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