The material described by Li2VOP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four P(1,1)O4 tetrahedra;  an edgeedge with one V(1)O6 octahedra; and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four P(1,1)O4 tetrahedra;  an edgeedge with one V(1)O6 octahedra; and  an edgeedge with one Li(1)O4 tetrahedra. 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(4) atoms to form VO6 octahedra that share corners with six P(1,1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. In the second V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six P(1,1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, 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 three V(1,1)O6 octahedra and corners with four Li(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the second P site, 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 three V(1,1)O6 octahedra and corners with four Li(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third 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 fourth 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 fifth O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.732
_cell_length_c   7.810
_cell_angle_alpha   89.996
_cell_angle_beta   90.011
_cell_angle_gamma   89.576
_symmetry_Int_Tables_number   1
_cell_volume   312.946
_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  0.019  0.925  0.647  1.0
  Li  Li1  1  0.481  0.575  0.147  1.0
  Li  Li2  1  0.519  0.425  0.853  1.0
  Li  Li3  1  0.981  0.075  0.353  1.0
  O  O4  1  0.732  0.078  0.168  1.0
  O  O5  1  0.768  0.422  0.668  1.0
  O  O6  1  0.232  0.578  0.332  1.0
  O  O7  1  0.268  0.922  0.832  1.0
  O  O8  1  0.755  0.913  0.824  1.0
  O  O9  1  0.745  0.587  0.324  1.0
  O  O10  1  0.255  0.414  0.676  1.0
  O  O11  1  0.245  0.087  0.176  1.0
  O  O12  1  0.990  0.844  0.433  1.0
  O  O13  1  0.508  0.656  0.933  1.0
  O  O14  1  0.492  0.344  0.067  1.0
  O  O15  1  0.010  0.156  0.567  1.0
  O  O16  1  0.495  0.726  0.617  1.0
  O  O17  1  0.003  0.773  0.118  1.0
  O  O18  1  0.997  0.227  0.882  1.0
  O  O19  1  0.505  0.274  0.382  1.0
  P  P20  1  0.507  0.800  0.806  1.0
  P  P21  1  0.993  0.700  0.306  1.0
  P  P22  1  0.007  0.300  0.694  1.0
  P  P23  1  0.493  0.200  0.194  1.0
  V  V24  1  1.000  0.000  1.000  1.0
  V  V25  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Li2VOP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four P(1,1)O4 tetrahedra;  an edgeedge with one V(1)O6 octahedra; and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four P(1,1)O4 tetrahedra;  an edgeedge with one V(1)O6 octahedra; and  an edgeedge with one Li(1)O4 tetrahedra. 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(4) atoms to form VO6 octahedra that share corners with six P(1,1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. In the second V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six P(1,1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, 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 three V(1,1)O6 octahedra and corners with four Li(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the second P site, 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 three V(1,1)O6 octahedra and corners with four Li(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third 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 fourth 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 fifth O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.732
_cell_length_c   7.810
_cell_angle_alpha   89.996
_cell_angle_beta   90.011
_cell_angle_gamma   89.576
_symmetry_Int_Tables_number   1
_cell_volume   312.946
_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  0.019  0.925  0.647  1.0
  Li  Li1  1  0.481  0.575  0.147  1.0
  Li  Li2  1  0.519  0.425  0.853  1.0
  Li  Li3  1  0.981  0.075  0.353  1.0
  O  O4  1  0.732  0.078  0.168  1.0
  O  O5  1  0.768  0.422  0.668  1.0
  O  O6  1  0.232  0.578  0.332  1.0
  O  O7  1  0.268  0.922  0.832  1.0
  O  O8  1  0.755  0.913  0.824  1.0
  O  O9  1  0.745  0.587  0.324  1.0
  O  O10  1  0.255  0.414  0.676  1.0
  O  O11  1  0.245  0.087  0.176  1.0
  O  O12  1  0.990  0.844  0.433  1.0
  O  O13  1  0.508  0.656  0.933  1.0
  O  O14  1  0.492  0.344  0.067  1.0
  O  O15  1  0.010  0.156  0.567  1.0
  O  O16  1  0.495  0.726  0.617  1.0
  O  O17  1  0.003  0.773  0.118  1.0
  O  O18  1  0.997  0.227  0.882  1.0
  O  O19  1  0.505  0.274  0.382  1.0
  P  P20  1  0.507  0.800  0.806  1.0
  P  P21  1  0.993  0.700  0.306  1.0
  P  P22  1  0.007  0.300  0.694  1.0
  P  P23  1  0.493  0.200  0.194  1.0
  V  V24  1  1.000  0.000  1.000  1.0
  V  V25  1  0.500  0.500  0.500  1.0
[/CIF]
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