The material described by CsPHO3F crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 5-coordinate geometry to one O(1), three equivalent O(3), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPHO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   6.015
_cell_length_c   8.157
_cell_angle_alpha   66.341
_cell_angle_beta   99.041
_cell_angle_gamma   91.295
_symmetry_Int_Tables_number   1
_cell_volume   244.792
_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  0.594  0.137  0.727  1.0
  Cs  Cs1  1  0.406  0.863  0.273  1.0
  P  P2  1  0.841  0.393  0.236  1.0
  P  P3  1  0.159  0.607  0.764  1.0
  H  H4  1  0.973  0.281  0.032  1.0
  H  H5  1  0.027  0.719  0.968  1.0
  O  O6  1  0.870  0.216  0.139  1.0
  O  O7  1  0.885  0.655  0.116  1.0
  O  O8  1  0.130  0.784  0.861  1.0
  O  O9  1  0.115  0.345  0.884  1.0
  O  O10  1  0.618  0.341  0.325  1.0
  O  O11  1  0.382  0.659  0.675  1.0
  F  F12  1  0.076  0.308  0.396  1.0
  F  F13  1  0.924  0.692  0.604  1.0
[/CIF]
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The material described by CsPHO3F crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 5-coordinate geometry to one O(1), three equivalent O(3), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPHO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   6.015
_cell_length_c   8.157
_cell_angle_alpha   66.341
_cell_angle_beta   99.041
_cell_angle_gamma   91.295
_symmetry_Int_Tables_number   1
_cell_volume   244.792
_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  0.594  0.137  0.727  1.0
  Cs  Cs1  1  0.406  0.863  0.273  1.0
  P  P2  1  0.841  0.393  0.236  1.0
  P  P3  1  0.159  0.607  0.764  1.0
  H  H4  1  0.973  0.281  0.032  1.0
  H  H5  1  0.027  0.719  0.968  1.0
  O  O6  1  0.870  0.216  0.139  1.0
  O  O7  1  0.885  0.655  0.116  1.0
  O  O8  1  0.130  0.784  0.861  1.0
  O  O9  1  0.115  0.345  0.884  1.0
  O  O10  1  0.618  0.341  0.325  1.0
  O  O11  1  0.382  0.659  0.675  1.0
  F  F12  1  0.076  0.308  0.396  1.0
  F  F13  1  0.924  0.692  0.604  1.0
[/CIF]
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