The crystal structure described by CsZrOF5 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 11-coordinate geometry to one O(1), one F(3), two equivalent F(1), two equivalent F(2), two equivalent F(5), and three equivalent F(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(1), one F(2), one F(4), two equivalent F(3), and two equivalent F(5) atoms. O(1) is bonded in a single-bond geometry to one Cs(1) and one Zr(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZrOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   7.225
_cell_length_c   8.432
_cell_angle_alpha   71.548
_cell_angle_beta   79.926
_cell_angle_gamma   84.321
_symmetry_Int_Tables_number   1
_cell_volume   302.700
_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  0.348  0.639  0.728  1.0
  Cs  Cs1  1  0.652  0.361  0.272  1.0
  Zr  Zr2  1  0.775  0.084  0.847  1.0
  Zr  Zr3  1  0.225  0.916  0.153  1.0
  O  O4  1  0.005  0.259  0.600  1.0
  O  O5  1  0.995  0.741  0.400  1.0
  F  F6  1  0.581  0.263  0.655  1.0
  F  F7  1  0.419  0.737  0.345  1.0
  F  F8  1  0.809  0.903  0.702  1.0
  F  F9  1  0.191  0.097  0.298  1.0
  F  F10  1  0.148  0.964  0.884  1.0
  F  F11  1  0.852  0.036  0.116  1.0
  F  F12  1  0.899  0.352  0.839  1.0
  F  F13  1  0.101  0.648  0.161  1.0
  F  F14  1  0.571  0.827  0.013  1.0
  F  F15  1  0.429  0.173  0.987  1.0
[/CIF]
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The crystal structure described by CsZrOF5 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 11-coordinate geometry to one O(1), one F(3), two equivalent F(1), two equivalent F(2), two equivalent F(5), and three equivalent F(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(1), one F(2), one F(4), two equivalent F(3), and two equivalent F(5) atoms. O(1) is bonded in a single-bond geometry to one Cs(1) and one Zr(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZrOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   7.225
_cell_length_c   8.432
_cell_angle_alpha   71.548
_cell_angle_beta   79.926
_cell_angle_gamma   84.321
_symmetry_Int_Tables_number   1
_cell_volume   302.700
_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  0.348  0.639  0.728  1.0
  Cs  Cs1  1  0.652  0.361  0.272  1.0
  Zr  Zr2  1  0.775  0.084  0.847  1.0
  Zr  Zr3  1  0.225  0.916  0.153  1.0
  O  O4  1  0.005  0.259  0.600  1.0
  O  O5  1  0.995  0.741  0.400  1.0
  F  F6  1  0.581  0.263  0.655  1.0
  F  F7  1  0.419  0.737  0.345  1.0
  F  F8  1  0.809  0.903  0.702  1.0
  F  F9  1  0.191  0.097  0.298  1.0
  F  F10  1  0.148  0.964  0.884  1.0
  F  F11  1  0.852  0.036  0.116  1.0
  F  F12  1  0.899  0.352  0.839  1.0
  F  F13  1  0.101  0.648  0.161  1.0
  F  F14  1  0.571  0.827  0.013  1.0
  F  F15  1  0.429  0.173  0.987  1.0
[/CIF]
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