The material described by LiV2P5O16 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(4), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(16), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(13), one O(14), one O(15), one O(2), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second P site, P(2) is bonded to one O(15), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third P site, P(3) is bonded to one O(12), one O(14), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fifth P site, P(5) is bonded to one O(13), one O(16), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(5) atom. is represented by the CIF file [CIF]
data_LiV2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   5.082
_cell_length_c   18.861
_cell_angle_alpha   89.778
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.317
_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  0.348  0.730  0.529  1.0
  Li  Li1  1  0.652  0.730  0.029  1.0
  V  V2  1  0.818  0.733  0.593  1.0
  V  V3  1  0.182  0.733  0.093  1.0
  V  V4  1  0.821  0.258  0.907  1.0
  V  V5  1  0.179  0.258  0.407  1.0
  P  P6  1  0.526  0.250  0.630  1.0
  P  P7  1  0.474  0.250  0.130  1.0
  P  P8  1  0.534  0.747  0.870  1.0
  P  P9  1  0.874  0.227  0.080  1.0
  P  P10  1  0.466  0.747  0.370  1.0
  P  P11  1  0.259  0.009  0.250  1.0
  P  P12  1  0.741  0.009  0.750  1.0
  P  P13  1  0.871  0.772  0.422  1.0
  P  P14  1  0.126  0.227  0.580  1.0
  P  P15  1  0.129  0.772  0.922  1.0
  O  O16  1  0.151  0.851  0.195  1.0
  O  O17  1  0.945  0.054  0.430  1.0
  O  O18  1  0.597  0.216  0.711  1.0
  O  O19  1  0.391  0.037  0.084  1.0
  O  O20  1  0.962  0.392  0.611  1.0
  O  O21  1  0.849  0.851  0.695  1.0
  O  O22  1  0.038  0.392  0.111  1.0
  O  O23  1  0.609  0.037  0.584  1.0
  O  O24  1  0.590  0.816  0.789  1.0
  O  O25  1  0.364  0.929  0.423  1.0
  O  O26  1  0.296  0.219  0.641  1.0
  O  O27  1  0.306  0.798  0.865  1.0
  O  O28  1  0.636  0.929  0.923  1.0
  O  O29  1  0.859  0.158  0.803  1.0
  O  O30  1  0.410  0.816  0.289  1.0
  O  O31  1  0.558  0.533  0.608  1.0
  O  O32  1  0.920  0.935  0.069  1.0
  O  O33  1  0.017  0.584  0.389  1.0
  O  O34  1  0.983  0.584  0.889  1.0
  O  O35  1  0.222  0.359  0.514  1.0
  O  O36  1  0.080  0.935  0.569  1.0
  O  O37  1  0.428  0.458  0.382  1.0
  O  O38  1  0.055  0.054  0.930  1.0
  O  O39  1  0.773  0.674  0.491  1.0
  O  O40  1  0.704  0.219  0.141  1.0
  O  O41  1  0.227  0.674  0.991  1.0
  O  O42  1  0.141  0.158  0.303  1.0
  O  O43  1  0.403  0.216  0.211  1.0
  O  O44  1  0.778  0.359  0.014  1.0
  O  O45  1  0.694  0.798  0.365  1.0
  O  O46  1  0.442  0.533  0.108  1.0
  O  O47  1  0.572  0.458  0.882  1.0
[/CIF]
.
The material described by LiV2P5O16 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(4), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(16), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(13), one O(14), one O(15), one O(2), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second P site, P(2) is bonded to one O(15), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third P site, P(3) is bonded to one O(12), one O(14), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fifth P site, P(5) is bonded to one O(13), one O(16), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(5) atom. is represented by the CIF file [CIF]
data_LiV2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   5.082
_cell_length_c   18.861
_cell_angle_alpha   89.778
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.317
_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  0.348  0.730  0.529  1.0
  Li  Li1  1  0.652  0.730  0.029  1.0
  V  V2  1  0.818  0.733  0.593  1.0
  V  V3  1  0.182  0.733  0.093  1.0
  V  V4  1  0.821  0.258  0.907  1.0
  V  V5  1  0.179  0.258  0.407  1.0
  P  P6  1  0.526  0.250  0.630  1.0
  P  P7  1  0.474  0.250  0.130  1.0
  P  P8  1  0.534  0.747  0.870  1.0
  P  P9  1  0.874  0.227  0.080  1.0
  P  P10  1  0.466  0.747  0.370  1.0
  P  P11  1  0.259  0.009  0.250  1.0
  P  P12  1  0.741  0.009  0.750  1.0
  P  P13  1  0.871  0.772  0.422  1.0
  P  P14  1  0.126  0.227  0.580  1.0
  P  P15  1  0.129  0.772  0.922  1.0
  O  O16  1  0.151  0.851  0.195  1.0
  O  O17  1  0.945  0.054  0.430  1.0
  O  O18  1  0.597  0.216  0.711  1.0
  O  O19  1  0.391  0.037  0.084  1.0
  O  O20  1  0.962  0.392  0.611  1.0
  O  O21  1  0.849  0.851  0.695  1.0
  O  O22  1  0.038  0.392  0.111  1.0
  O  O23  1  0.609  0.037  0.584  1.0
  O  O24  1  0.590  0.816  0.789  1.0
  O  O25  1  0.364  0.929  0.423  1.0
  O  O26  1  0.296  0.219  0.641  1.0
  O  O27  1  0.306  0.798  0.865  1.0
  O  O28  1  0.636  0.929  0.923  1.0
  O  O29  1  0.859  0.158  0.803  1.0
  O  O30  1  0.410  0.816  0.289  1.0
  O  O31  1  0.558  0.533  0.608  1.0
  O  O32  1  0.920  0.935  0.069  1.0
  O  O33  1  0.017  0.584  0.389  1.0
  O  O34  1  0.983  0.584  0.889  1.0
  O  O35  1  0.222  0.359  0.514  1.0
  O  O36  1  0.080  0.935  0.569  1.0
  O  O37  1  0.428  0.458  0.382  1.0
  O  O38  1  0.055  0.054  0.930  1.0
  O  O39  1  0.773  0.674  0.491  1.0
  O  O40  1  0.704  0.219  0.141  1.0
  O  O41  1  0.227  0.674  0.991  1.0
  O  O42  1  0.141  0.158  0.303  1.0
  O  O43  1  0.403  0.216  0.211  1.0
  O  O44  1  0.778  0.359  0.014  1.0
  O  O45  1  0.694  0.798  0.365  1.0
  O  O46  1  0.442  0.533  0.108  1.0
  O  O47  1  0.572  0.458  0.882  1.0
[/CIF]
.