The compound described by LiVOPO4 crystallizes in the orthorhombic Aem2 space group. Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with four equivalent P(1)O4 tetrahedra. V(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.327
_cell_length_b   6.327
_cell_length_c   4.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.535
_symmetry_Int_Tables_number   1
_cell_volume   183.700
_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
  Li  Li0  1  0.984  0.516  0.981  1.0
  Li  Li1  1  0.484  0.016  0.019  1.0
  V  V2  1  0.748  0.752  0.421  1.0
  V  V3  1  0.248  0.252  0.579  1.0
  P  P4  1  0.747  0.253  0.500  1.0
  P  P5  1  0.247  0.753  0.500  1.0
  O  O6  1  0.551  0.248  0.703  1.0
  O  O7  1  0.742  0.055  0.301  1.0
  O  O8  1  0.757  0.743  0.774  1.0
  O  O9  1  0.752  0.449  0.297  1.0
  O  O10  1  0.945  0.258  0.699  1.0
  O  O11  1  0.051  0.748  0.297  1.0
  O  O12  1  0.242  0.555  0.699  1.0
  O  O13  1  0.252  0.949  0.703  1.0
  O  O14  1  0.257  0.243  0.226  1.0
  O  O15  1  0.445  0.758  0.301  1.0
[/CIF]
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The compound described by LiVOPO4 crystallizes in the orthorhombic Aem2 space group. Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with four equivalent P(1)O4 tetrahedra. V(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.327
_cell_length_b   6.327
_cell_length_c   4.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.535
_symmetry_Int_Tables_number   1
_cell_volume   183.700
_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
  Li  Li0  1  0.984  0.516  0.981  1.0
  Li  Li1  1  0.484  0.016  0.019  1.0
  V  V2  1  0.748  0.752  0.421  1.0
  V  V3  1  0.248  0.252  0.579  1.0
  P  P4  1  0.747  0.253  0.500  1.0
  P  P5  1  0.247  0.753  0.500  1.0
  O  O6  1  0.551  0.248  0.703  1.0
  O  O7  1  0.742  0.055  0.301  1.0
  O  O8  1  0.757  0.743  0.774  1.0
  O  O9  1  0.752  0.449  0.297  1.0
  O  O10  1  0.945  0.258  0.699  1.0
  O  O11  1  0.051  0.748  0.297  1.0
  O  O12  1  0.242  0.555  0.699  1.0
  O  O13  1  0.252  0.949  0.703  1.0
  O  O14  1  0.257  0.243  0.226  1.0
  O  O15  1  0.445  0.758  0.301  1.0
[/CIF]
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