The crystal structure described by V2(PO4)O crystallizes in the monoclinic C2/c 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second V site, V(2) 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. is represented by the CIF card [CIF]
data_V2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   7.259
_cell_angle_alpha   68.223
_cell_angle_beta   111.778
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   179.634
_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
  V  V0  1  0.500  1.000  1.000  1.0
  V  V1  1  0.500  0.500  0.000  1.0
  V  V2  1  1.000  0.000  0.500  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  P  P4  1  0.875  0.375  0.750  1.0
  P  P5  1  0.125  0.625  0.250  1.0
  O  O6  1  0.376  0.876  0.750  1.0
  O  O7  1  0.624  0.124  0.250  1.0
  O  O8  1  0.192  0.319  0.383  1.0
  O  O9  1  0.819  0.692  0.117  1.0
  O  O10  1  0.294  0.693  0.114  1.0
  O  O11  1  0.808  0.681  0.617  1.0
  O  O12  1  0.193  0.793  0.386  1.0
  O  O13  1  0.706  0.307  0.886  1.0
  O  O14  1  0.181  0.308  0.883  1.0
  O  O15  1  0.807  0.207  0.614  1.0
[/CIF]
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The crystal structure described by V2(PO4)O crystallizes in the monoclinic C2/c 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second V site, V(2) 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. is represented by the CIF card [CIF]
data_V2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   7.259
_cell_angle_alpha   68.223
_cell_angle_beta   111.778
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   179.634
_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
  V  V0  1  0.500  1.000  1.000  1.0
  V  V1  1  0.500  0.500  0.000  1.0
  V  V2  1  1.000  0.000  0.500  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  P  P4  1  0.875  0.375  0.750  1.0
  P  P5  1  0.125  0.625  0.250  1.0
  O  O6  1  0.376  0.876  0.750  1.0
  O  O7  1  0.624  0.124  0.250  1.0
  O  O8  1  0.192  0.319  0.383  1.0
  O  O9  1  0.819  0.692  0.117  1.0
  O  O10  1  0.294  0.693  0.114  1.0
  O  O11  1  0.808  0.681  0.617  1.0
  O  O12  1  0.193  0.793  0.386  1.0
  O  O13  1  0.706  0.307  0.886  1.0
  O  O14  1  0.181  0.308  0.883  1.0
  O  O15  1  0.807  0.207  0.614  1.0
[/CIF]
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