The crystal structure described by CrPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. 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 two equivalent Cr(1)O4F2 octahedra and corners with two equivalent Cr(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.152
_cell_length_b   5.164
_cell_length_c   7.295
_cell_angle_alpha   107.212
_cell_angle_beta   109.224
_cell_angle_gamma   96.406
_symmetry_Int_Tables_number   1
_cell_volume   170.298
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.328  0.646  0.764  1.0
  P  P3  1  0.672  0.354  0.236  1.0
  O  O4  1  0.635  0.765  0.919  1.0
  O  O5  1  0.258  0.792  0.602  1.0
  O  O6  1  0.295  0.335  0.650  1.0
  O  O7  1  0.868  0.316  0.112  1.0
  O  O8  1  0.132  0.684  0.888  1.0
  O  O9  1  0.705  0.665  0.350  1.0
  O  O10  1  0.742  0.208  0.398  1.0
  O  O11  1  0.365  0.235  0.081  1.0
  F  F12  1  0.117  0.942  0.265  1.0
  F  F13  1  0.883  0.058  0.735  1.0
[/CIF]
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The crystal structure described by CrPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. 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 two equivalent Cr(1)O4F2 octahedra and corners with two equivalent Cr(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.152
_cell_length_b   5.164
_cell_length_c   7.295
_cell_angle_alpha   107.212
_cell_angle_beta   109.224
_cell_angle_gamma   96.406
_symmetry_Int_Tables_number   1
_cell_volume   170.298
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.328  0.646  0.764  1.0
  P  P3  1  0.672  0.354  0.236  1.0
  O  O4  1  0.635  0.765  0.919  1.0
  O  O5  1  0.258  0.792  0.602  1.0
  O  O6  1  0.295  0.335  0.650  1.0
  O  O7  1  0.868  0.316  0.112  1.0
  O  O8  1  0.132  0.684  0.888  1.0
  O  O9  1  0.705  0.665  0.350  1.0
  O  O10  1  0.742  0.208  0.398  1.0
  O  O11  1  0.365  0.235  0.081  1.0
  F  F12  1  0.117  0.942  0.265  1.0
  F  F13  1  0.883  0.058  0.735  1.0
[/CIF]
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