The material structure described by Ba2ZnF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Zn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Zn(1) atom. In the second F site, F(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   8.693
_cell_angle_alpha   103.982
_cell_angle_beta   103.982
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.137
_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  0.848  0.848  0.696  1.0
  Ba  Ba1  1  0.152  0.152  0.304  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.621  0.621  0.241  1.0
  F  F4  1  0.379  0.379  0.759  1.0
  F  F5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.750  0.250  0.500  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba2ZnF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Zn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Zn(1) atom. In the second F site, F(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   8.693
_cell_angle_alpha   103.982
_cell_angle_beta   103.982
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.137
_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  0.848  0.848  0.696  1.0
  Ba  Ba1  1  0.152  0.152  0.304  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.621  0.621  0.241  1.0
  F  F4  1  0.379  0.379  0.759  1.0
  F  F5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.750  0.250  0.500  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.500  0.000  0.000  1.0
[/CIF]
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