The material described by CsNiZnF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Zn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_CsZnNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   7.420
_cell_length_c   7.420
_cell_angle_alpha   120.788
_cell_angle_beta   119.749
_cell_angle_gamma   89.538
_symmetry_Int_Tables_number   1
_cell_volume   287.712
_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  0.372  0.622  0.750  1.0
  Cs  Cs1  1  0.628  0.378  0.250  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.314  0.064  0.250  1.0
  F  F7  1  0.925  0.675  0.250  1.0
  F  F8  1  0.332  0.694  0.267  1.0
  F  F9  1  0.927  0.065  0.233  1.0
  F  F10  1  0.332  0.065  0.638  1.0
  F  F11  1  0.927  0.694  0.862  1.0
  F  F12  1  0.686  0.936  0.750  1.0
  F  F13  1  0.075  0.325  0.750  1.0
  F  F14  1  0.668  0.306  0.733  1.0
  F  F15  1  0.073  0.935  0.767  1.0
  F  F16  1  0.668  0.935  0.362  1.0
  F  F17  1  0.073  0.306  0.138  1.0
[/CIF]
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The material described by CsNiZnF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Zn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_CsZnNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   7.420
_cell_length_c   7.420
_cell_angle_alpha   120.788
_cell_angle_beta   119.749
_cell_angle_gamma   89.538
_symmetry_Int_Tables_number   1
_cell_volume   287.712
_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  0.372  0.622  0.750  1.0
  Cs  Cs1  1  0.628  0.378  0.250  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.314  0.064  0.250  1.0
  F  F7  1  0.925  0.675  0.250  1.0
  F  F8  1  0.332  0.694  0.267  1.0
  F  F9  1  0.927  0.065  0.233  1.0
  F  F10  1  0.332  0.065  0.638  1.0
  F  F11  1  0.927  0.694  0.862  1.0
  F  F12  1  0.686  0.936  0.750  1.0
  F  F13  1  0.075  0.325  0.750  1.0
  F  F14  1  0.668  0.306  0.733  1.0
  F  F15  1  0.073  0.935  0.767  1.0
  F  F16  1  0.668  0.935  0.362  1.0
  F  F17  1  0.073  0.306  0.138  1.0
[/CIF]
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