The structure described by VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.301
_cell_length_c   7.485
_cell_angle_alpha   70.201
_cell_angle_beta   75.243
_cell_angle_gamma   98.880
_symmetry_Int_Tables_number   1
_cell_volume   179.918
_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
  Fe  Fe0  1  0.000  0.000  1.000  1.0
  H  H1  1  0.036  0.343  0.656  1.0
  H  H2  1  0.964  0.657  0.344  1.0
  O  O3  1  0.031  0.862  0.292  1.0
  O  O4  1  0.969  0.138  0.708  1.0
  O  O5  1  0.171  0.725  0.629  1.0
  O  O6  1  0.829  0.274  0.371  1.0
  O  O7  1  0.344  0.256  0.353  1.0
  O  O8  1  0.656  0.744  0.647  1.0
  O  O9  1  0.251  0.372  0.918  1.0
  O  O10  1  0.750  0.628  0.082  1.0
  O  O11  1  0.321  0.875  0.886  1.0
  O  O12  1  0.679  0.125  0.114  1.0
  P  P13  1  0.344  0.677  0.780  1.0
  P  P14  1  0.656  0.323  0.220  1.0
  V  V15  1  1.000  0.000  0.500  1.0
[/CIF]
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The structure described by VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.301
_cell_length_c   7.485
_cell_angle_alpha   70.201
_cell_angle_beta   75.243
_cell_angle_gamma   98.880
_symmetry_Int_Tables_number   1
_cell_volume   179.918
_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
  Fe  Fe0  1  0.000  0.000  1.000  1.0
  H  H1  1  0.036  0.343  0.656  1.0
  H  H2  1  0.964  0.657  0.344  1.0
  O  O3  1  0.031  0.862  0.292  1.0
  O  O4  1  0.969  0.138  0.708  1.0
  O  O5  1  0.171  0.725  0.629  1.0
  O  O6  1  0.829  0.274  0.371  1.0
  O  O7  1  0.344  0.256  0.353  1.0
  O  O8  1  0.656  0.744  0.647  1.0
  O  O9  1  0.251  0.372  0.918  1.0
  O  O10  1  0.750  0.628  0.082  1.0
  O  O11  1  0.321  0.875  0.886  1.0
  O  O12  1  0.679  0.125  0.114  1.0
  P  P13  1  0.344  0.677  0.780  1.0
  P  P14  1  0.656  0.323  0.220  1.0
  V  V15  1  1.000  0.000  0.500  1.0
[/CIF]
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