The compound described by CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Sb(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form SbO3F3 octahedra that share corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSbPO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   10.251
_cell_length_c   12.886
_cell_angle_alpha   69.618
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   711.849
_cell_formula_units_Z   4
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  0.257  0.344  0.866  1.0
  Cs  Cs1  1  0.757  0.656  0.634  1.0
  Cs  Cs2  1  0.743  0.656  0.134  1.0
  Cs  Cs3  1  0.243  0.344  0.366  1.0
  Sb  Sb4  1  0.227  0.781  0.863  1.0
  Sb  Sb5  1  0.727  0.219  0.637  1.0
  Sb  Sb6  1  0.773  0.219  0.137  1.0
  Sb  Sb7  1  0.273  0.781  0.363  1.0
  P  P8  1  0.231  0.074  0.676  1.0
  P  P9  1  0.731  0.926  0.824  1.0
  P  P10  1  0.769  0.926  0.324  1.0
  P  P11  1  0.269  0.074  0.176  1.0
  O  O12  1  0.015  0.134  0.596  1.0
  O  O13  1  0.515  0.866  0.904  1.0
  O  O14  1  0.985  0.866  0.404  1.0
  O  O15  1  0.485  0.134  0.096  1.0
  O  O16  1  0.447  0.128  0.595  1.0
  O  O17  1  0.947  0.872  0.905  1.0
  O  O18  1  0.553  0.872  0.405  1.0
  O  O19  1  0.053  0.128  0.095  1.0
  O  O20  1  0.226  0.909  0.705  1.0
  O  O21  1  0.726  0.091  0.795  1.0
  O  O22  1  0.774  0.091  0.295  1.0
  O  O23  1  0.274  0.909  0.205  1.0
  O  O24  1  0.235  0.111  0.778  1.0
  O  O25  1  0.735  0.889  0.722  1.0
  O  O26  1  0.765  0.889  0.222  1.0
  O  O27  1  0.265  0.111  0.278  1.0
  F  F28  1  0.263  0.667  0.519  1.0
  F  F29  1  0.763  0.333  0.981  1.0
  F  F30  1  0.737  0.333  0.481  1.0
  F  F31  1  0.237  0.667  0.019  1.0
  F  F32  1  0.003  0.649  0.844  1.0
  F  F33  1  0.503  0.351  0.656  1.0
  F  F34  1  0.997  0.351  0.156  1.0
  F  F35  1  0.497  0.649  0.344  1.0
  F  F36  1  0.434  0.654  0.826  1.0
  F  F37  1  0.934  0.346  0.674  1.0
  F  F38  1  0.566  0.346  0.174  1.0
  F  F39  1  0.066  0.654  0.326  1.0
[/CIF]
.
The compound described by CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Sb(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form SbO3F3 octahedra that share corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSbPO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   10.251
_cell_length_c   12.886
_cell_angle_alpha   69.618
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   711.849
_cell_formula_units_Z   4
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  0.257  0.344  0.866  1.0
  Cs  Cs1  1  0.757  0.656  0.634  1.0
  Cs  Cs2  1  0.743  0.656  0.134  1.0
  Cs  Cs3  1  0.243  0.344  0.366  1.0
  Sb  Sb4  1  0.227  0.781  0.863  1.0
  Sb  Sb5  1  0.727  0.219  0.637  1.0
  Sb  Sb6  1  0.773  0.219  0.137  1.0
  Sb  Sb7  1  0.273  0.781  0.363  1.0
  P  P8  1  0.231  0.074  0.676  1.0
  P  P9  1  0.731  0.926  0.824  1.0
  P  P10  1  0.769  0.926  0.324  1.0
  P  P11  1  0.269  0.074  0.176  1.0
  O  O12  1  0.015  0.134  0.596  1.0
  O  O13  1  0.515  0.866  0.904  1.0
  O  O14  1  0.985  0.866  0.404  1.0
  O  O15  1  0.485  0.134  0.096  1.0
  O  O16  1  0.447  0.128  0.595  1.0
  O  O17  1  0.947  0.872  0.905  1.0
  O  O18  1  0.553  0.872  0.405  1.0
  O  O19  1  0.053  0.128  0.095  1.0
  O  O20  1  0.226  0.909  0.705  1.0
  O  O21  1  0.726  0.091  0.795  1.0
  O  O22  1  0.774  0.091  0.295  1.0
  O  O23  1  0.274  0.909  0.205  1.0
  O  O24  1  0.235  0.111  0.778  1.0
  O  O25  1  0.735  0.889  0.722  1.0
  O  O26  1  0.765  0.889  0.222  1.0
  O  O27  1  0.265  0.111  0.278  1.0
  F  F28  1  0.263  0.667  0.519  1.0
  F  F29  1  0.763  0.333  0.981  1.0
  F  F30  1  0.737  0.333  0.481  1.0
  F  F31  1  0.237  0.667  0.019  1.0
  F  F32  1  0.003  0.649  0.844  1.0
  F  F33  1  0.503  0.351  0.656  1.0
  F  F34  1  0.997  0.351  0.156  1.0
  F  F35  1  0.497  0.649  0.344  1.0
  F  F36  1  0.434  0.654  0.826  1.0
  F  F37  1  0.934  0.346  0.674  1.0
  F  F38  1  0.566  0.346  0.174  1.0
  F  F39  1  0.066  0.654  0.326  1.0
[/CIF]
.