The crystal structure described by LiVP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one O(10), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(14), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(13), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-47°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(11) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(4) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(13) and one O(3) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(2), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Li(1), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one H(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(1), one P(2), and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP4(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.321
_cell_length_b   9.724
_cell_length_c   8.351
_cell_angle_alpha   69.398
_cell_angle_beta   102.113
_cell_angle_gamma   76.946
_symmetry_Int_Tables_number   1
_cell_volume   514.067
_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  0.485  0.765  0.241  1.0
  Li  Li1  1  0.515  0.234  0.759  1.0
  V  V2  1  1.000  0.500  0.500  1.0
  V  V3  1  1.000  1.000  1.000  1.0
  P  P4  1  0.179  0.105  0.625  1.0
  P  P5  1  0.181  0.605  0.125  1.0
  P  P6  1  0.819  0.395  0.875  1.0
  P  P7  1  0.821  0.895  0.375  1.0
  P  P8  1  0.606  0.882  0.880  1.0
  P  P9  1  0.606  0.383  0.380  1.0
  P  P10  1  0.394  0.617  0.620  1.0
  P  P11  1  0.394  0.118  0.120  1.0
  H  H12  1  0.742  0.845  0.679  1.0
  H  H13  1  0.738  0.345  0.178  1.0
  H  H14  1  0.262  0.655  0.822  1.0
  H  H15  1  0.258  0.155  0.321  1.0
  H  H16  1  0.971  0.477  0.162  1.0
  H  H17  1  0.972  0.976  0.661  1.0
  H  H18  1  0.028  0.024  0.339  1.0
  H  H19  1  0.029  0.523  0.839  1.0
  O  O20  1  0.132  0.270  0.609  1.0
  O  O21  1  0.132  0.771  0.107  1.0
  O  O22  1  0.868  0.230  0.893  1.0
  O  O23  1  0.868  0.730  0.391  1.0
  O  O24  1  0.146  0.086  0.450  1.0
  O  O25  1  0.149  0.584  0.951  1.0
  O  O26  1  0.851  0.416  0.049  1.0
  O  O27  1  0.854  0.914  0.550  1.0
  O  O28  1  0.740  0.977  0.912  1.0
  O  O29  1  0.746  0.473  0.414  1.0
  O  O30  1  0.255  0.527  0.587  1.0
  O  O31  1  0.260  0.023  0.088  1.0
  O  O32  1  0.438  0.720  0.464  1.0
  O  O33  1  0.436  0.221  0.964  1.0
  O  O34  1  0.564  0.779  0.036  1.0
  O  O35  1  0.562  0.280  0.536  1.0
  O  O36  1  0.405  0.027  0.742  1.0
  O  O37  1  0.405  0.529  0.243  1.0
  O  O38  1  0.595  0.471  0.757  1.0
  O  O39  1  0.595  0.973  0.258  1.0
  O  O40  1  0.679  0.793  0.770  1.0
  O  O41  1  0.674  0.293  0.269  1.0
  O  O42  1  0.326  0.707  0.731  1.0
  O  O43  1  0.321  0.207  0.230  1.0
  O  O44  1  0.055  0.019  0.738  1.0
  O  O45  1  0.055  0.519  0.238  1.0
  O  O46  1  0.945  0.481  0.762  1.0
  O  O47  1  0.945  0.982  0.262  1.0
[/CIF]
.
The crystal structure described by LiVP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one O(10), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(14), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(13), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-47°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(11) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(4) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(13) and one O(3) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(2), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Li(1), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one H(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(1), one P(2), and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP4(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.321
_cell_length_b   9.724
_cell_length_c   8.351
_cell_angle_alpha   69.398
_cell_angle_beta   102.113
_cell_angle_gamma   76.946
_symmetry_Int_Tables_number   1
_cell_volume   514.067
_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  0.485  0.765  0.241  1.0
  Li  Li1  1  0.515  0.234  0.759  1.0
  V  V2  1  1.000  0.500  0.500  1.0
  V  V3  1  1.000  1.000  1.000  1.0
  P  P4  1  0.179  0.105  0.625  1.0
  P  P5  1  0.181  0.605  0.125  1.0
  P  P6  1  0.819  0.395  0.875  1.0
  P  P7  1  0.821  0.895  0.375  1.0
  P  P8  1  0.606  0.882  0.880  1.0
  P  P9  1  0.606  0.383  0.380  1.0
  P  P10  1  0.394  0.617  0.620  1.0
  P  P11  1  0.394  0.118  0.120  1.0
  H  H12  1  0.742  0.845  0.679  1.0
  H  H13  1  0.738  0.345  0.178  1.0
  H  H14  1  0.262  0.655  0.822  1.0
  H  H15  1  0.258  0.155  0.321  1.0
  H  H16  1  0.971  0.477  0.162  1.0
  H  H17  1  0.972  0.976  0.661  1.0
  H  H18  1  0.028  0.024  0.339  1.0
  H  H19  1  0.029  0.523  0.839  1.0
  O  O20  1  0.132  0.270  0.609  1.0
  O  O21  1  0.132  0.771  0.107  1.0
  O  O22  1  0.868  0.230  0.893  1.0
  O  O23  1  0.868  0.730  0.391  1.0
  O  O24  1  0.146  0.086  0.450  1.0
  O  O25  1  0.149  0.584  0.951  1.0
  O  O26  1  0.851  0.416  0.049  1.0
  O  O27  1  0.854  0.914  0.550  1.0
  O  O28  1  0.740  0.977  0.912  1.0
  O  O29  1  0.746  0.473  0.414  1.0
  O  O30  1  0.255  0.527  0.587  1.0
  O  O31  1  0.260  0.023  0.088  1.0
  O  O32  1  0.438  0.720  0.464  1.0
  O  O33  1  0.436  0.221  0.964  1.0
  O  O34  1  0.564  0.779  0.036  1.0
  O  O35  1  0.562  0.280  0.536  1.0
  O  O36  1  0.405  0.027  0.742  1.0
  O  O37  1  0.405  0.529  0.243  1.0
  O  O38  1  0.595  0.471  0.757  1.0
  O  O39  1  0.595  0.973  0.258  1.0
  O  O40  1  0.679  0.793  0.770  1.0
  O  O41  1  0.674  0.293  0.269  1.0
  O  O42  1  0.326  0.707  0.731  1.0
  O  O43  1  0.321  0.207  0.230  1.0
  O  O44  1  0.055  0.019  0.738  1.0
  O  O45  1  0.055  0.519  0.238  1.0
  O  O46  1  0.945  0.481  0.762  1.0
  O  O47  1  0.945  0.982  0.262  1.0
[/CIF]
.