The compound described by VFeP2(O4F)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 V(1)O4F2 octahedra and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_VFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   5.280
_cell_length_c   7.382
_cell_angle_alpha   109.231
_cell_angle_beta   107.183
_cell_angle_gamma   94.555
_symmetry_Int_Tables_number   1
_cell_volume   176.279
_cell_formula_units_Z   1
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
  F  F0  1  0.140  0.310  0.246  1.0
  F  F1  1  0.860  0.690  0.754  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.253  0.134  0.904  1.0
  O  O4  1  0.746  0.866  0.096  1.0
  O  O5  1  0.339  0.825  0.594  1.0
  O  O6  1  0.661  0.175  0.406  1.0
  O  O7  1  0.355  0.337  0.665  1.0
  O  O8  1  0.645  0.663  0.334  1.0
  O  O9  1  0.263  0.821  0.117  1.0
  O  O10  1  0.737  0.179  0.883  1.0
  P  P11  1  0.418  0.115  0.752  1.0
  P  P12  1  0.582  0.885  0.248  1.0
  V  V13  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by VFeP2(O4F)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 V(1)O4F2 octahedra and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_VFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   5.280
_cell_length_c   7.382
_cell_angle_alpha   109.231
_cell_angle_beta   107.183
_cell_angle_gamma   94.555
_symmetry_Int_Tables_number   1
_cell_volume   176.279
_cell_formula_units_Z   1
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
  F  F0  1  0.140  0.310  0.246  1.0
  F  F1  1  0.860  0.690  0.754  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.253  0.134  0.904  1.0
  O  O4  1  0.746  0.866  0.096  1.0
  O  O5  1  0.339  0.825  0.594  1.0
  O  O6  1  0.661  0.175  0.406  1.0
  O  O7  1  0.355  0.337  0.665  1.0
  O  O8  1  0.645  0.663  0.334  1.0
  O  O9  1  0.263  0.821  0.117  1.0
  O  O10  1  0.737  0.179  0.883  1.0
  P  P11  1  0.418  0.115  0.752  1.0
  P  P12  1  0.582  0.885  0.248  1.0
  V  V13  1  0.000  0.000  0.000  1.0
[/CIF]
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