The material described by BaHfF6 crystallizes in the orthorhombic Cmme space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2) and eight equivalent F(1) atoms. Hf(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Hf(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.329
_symmetry_Int_Tables_number   1
_cell_volume   236.404
_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  0.750  0.436  1.0
  Ba  Ba1  1  0.750  0.250  0.564  1.0
  Hf  Hf2  1  0.750  0.750  0.000  1.0
  Hf  Hf3  1  0.250  0.250  0.000  1.0
  F  F4  1  0.682  0.933  0.246  1.0
  F  F5  1  0.318  0.067  0.754  1.0
  F  F6  1  0.818  0.567  0.246  1.0
  F  F7  1  0.567  0.818  0.754  1.0
  F  F8  1  0.182  0.433  0.754  1.0
  F  F9  1  0.433  0.182  0.246  1.0
  F  F10  1  0.933  0.682  0.754  1.0
  F  F11  1  0.067  0.318  0.246  1.0
  F  F12  1  0.435  0.565  0.156  1.0
  F  F13  1  0.565  0.435  0.844  1.0
  F  F14  1  0.065  0.935  0.156  1.0
  F  F15  1  0.935  0.065  0.844  1.0
[/CIF]
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The material described by BaHfF6 crystallizes in the orthorhombic Cmme space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2) and eight equivalent F(1) atoms. Hf(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Hf(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.329
_symmetry_Int_Tables_number   1
_cell_volume   236.404
_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  0.750  0.436  1.0
  Ba  Ba1  1  0.750  0.250  0.564  1.0
  Hf  Hf2  1  0.750  0.750  0.000  1.0
  Hf  Hf3  1  0.250  0.250  0.000  1.0
  F  F4  1  0.682  0.933  0.246  1.0
  F  F5  1  0.318  0.067  0.754  1.0
  F  F6  1  0.818  0.567  0.246  1.0
  F  F7  1  0.567  0.818  0.754  1.0
  F  F8  1  0.182  0.433  0.754  1.0
  F  F9  1  0.433  0.182  0.246  1.0
  F  F10  1  0.933  0.682  0.754  1.0
  F  F11  1  0.067  0.318  0.246  1.0
  F  F12  1  0.435  0.565  0.156  1.0
  F  F13  1  0.565  0.435  0.844  1.0
  F  F14  1  0.065  0.935  0.156  1.0
  F  F15  1  0.935  0.065  0.844  1.0
[/CIF]
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