The material described by CsTiZnOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2) and four equivalent F(1) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 26-45°. Zn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ti(1)O2F4 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Zn(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_CsTiZnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.493
_cell_length_b   7.493
_cell_length_c   7.493
_cell_angle_alpha   121.687
_cell_angle_beta   120.348
_cell_angle_gamma   88.250
_symmetry_Int_Tables_number   1
_cell_volume   292.733
_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
  Cs  Cs0  1  0.126  0.376  0.750  1.0
  Cs  Cs1  1  0.874  0.624  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.540  0.290  0.250  1.0
  O  O7  1  0.460  0.710  0.750  1.0
  F  F8  1  0.813  0.084  0.147  1.0
  F  F9  1  0.821  0.071  0.750  1.0
  F  F10  1  0.813  0.666  0.729  1.0
  F  F11  1  0.437  0.084  0.771  1.0
  F  F12  1  0.563  0.334  0.647  1.0
  F  F13  1  0.437  0.666  0.353  1.0
  F  F14  1  0.563  0.916  0.229  1.0
  F  F15  1  0.187  0.334  0.271  1.0
  F  F16  1  0.179  0.929  0.250  1.0
  F  F17  1  0.187  0.916  0.853  1.0
[/CIF]
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The material described by CsTiZnOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2) and four equivalent F(1) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 26-45°. Zn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ti(1)O2F4 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Zn(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_CsTiZnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.493
_cell_length_b   7.493
_cell_length_c   7.493
_cell_angle_alpha   121.687
_cell_angle_beta   120.348
_cell_angle_gamma   88.250
_symmetry_Int_Tables_number   1
_cell_volume   292.733
_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
  Cs  Cs0  1  0.126  0.376  0.750  1.0
  Cs  Cs1  1  0.874  0.624  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.540  0.290  0.250  1.0
  O  O7  1  0.460  0.710  0.750  1.0
  F  F8  1  0.813  0.084  0.147  1.0
  F  F9  1  0.821  0.071  0.750  1.0
  F  F10  1  0.813  0.666  0.729  1.0
  F  F11  1  0.437  0.084  0.771  1.0
  F  F12  1  0.563  0.334  0.647  1.0
  F  F13  1  0.437  0.666  0.353  1.0
  F  F14  1  0.563  0.916  0.229  1.0
  F  F15  1  0.187  0.334  0.271  1.0
  F  F16  1  0.179  0.929  0.250  1.0
  F  F17  1  0.187  0.916  0.853  1.0
[/CIF]
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