The material structure described by VOHPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, 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 V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 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 45°. 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 V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. 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 distorted single-bond geometry to one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate 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 V(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. is represented by the CIF file [CIF]
data_VPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   5.170
_cell_length_c   7.211
_cell_angle_alpha   105.738
_cell_angle_beta   108.488
_cell_angle_gamma   99.341
_symmetry_Int_Tables_number   1
_cell_volume   168.388
_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
  H  H0  1  0.339  0.975  0.319  1.0
  H  H1  1  0.661  0.025  0.681  1.0
  O  O2  1  0.868  0.050  0.729  1.0
  O  O3  1  0.132  0.950  0.271  1.0
  O  O4  1  0.701  0.157  0.370  1.0
  O  O5  1  0.299  0.843  0.630  1.0
  O  O6  1  0.259  0.357  0.634  1.0
  O  O7  1  0.741  0.643  0.366  1.0
  O  O8  1  0.368  0.246  0.072  1.0
  O  O9  1  0.632  0.754  0.928  1.0
  O  O10  1  0.880  0.307  0.118  1.0
  O  O11  1  0.120  0.693  0.882  1.0
  P  P12  1  0.673  0.338  0.230  1.0
  P  P13  1  0.327  0.662  0.770  1.0
  V  V14  1  0.000  0.000  0.500  1.0
  V  V15  1  0.000  1.000  0.000  1.0
[/CIF]
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The material structure described by VOHPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, 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 V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 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 45°. 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 V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. 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 distorted single-bond geometry to one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate 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 V(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. is represented by the CIF file [CIF]
data_VPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   5.170
_cell_length_c   7.211
_cell_angle_alpha   105.738
_cell_angle_beta   108.488
_cell_angle_gamma   99.341
_symmetry_Int_Tables_number   1
_cell_volume   168.388
_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
  H  H0  1  0.339  0.975  0.319  1.0
  H  H1  1  0.661  0.025  0.681  1.0
  O  O2  1  0.868  0.050  0.729  1.0
  O  O3  1  0.132  0.950  0.271  1.0
  O  O4  1  0.701  0.157  0.370  1.0
  O  O5  1  0.299  0.843  0.630  1.0
  O  O6  1  0.259  0.357  0.634  1.0
  O  O7  1  0.741  0.643  0.366  1.0
  O  O8  1  0.368  0.246  0.072  1.0
  O  O9  1  0.632  0.754  0.928  1.0
  O  O10  1  0.880  0.307  0.118  1.0
  O  O11  1  0.120  0.693  0.882  1.0
  P  P12  1  0.673  0.338  0.230  1.0
  P  P13  1  0.327  0.662  0.770  1.0
  V  V14  1  0.000  0.000  0.500  1.0
  V  V15  1  0.000  1.000  0.000  1.0
[/CIF]
.