The material described by Li4V2Si(PO6)2 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(3), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(2), and one Si(1) atom to form distorted corner-sharing OLi2VSi trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V2Si(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   8.919
_cell_length_c   8.624
_cell_angle_alpha   58.050
_cell_angle_beta   121.952
_cell_angle_gamma   119.332
_symmetry_Int_Tables_number   1
_cell_volume   472.489
_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  0.232  0.809  0.810  1.0
  Li  Li1  1  0.191  0.768  0.310  1.0
  Li  Li2  1  0.943  0.527  0.995  1.0
  Li  Li3  1  0.579  0.766  0.586  1.0
  Li  Li4  1  0.235  0.422  0.085  1.0
  Li  Li5  1  0.839  0.231  0.743  1.0
  Li  Li6  1  0.473  0.057  0.494  1.0
  Li  Li7  1  0.769  0.161  0.243  1.0
  V  V8  1  0.639  0.850  0.926  1.0
  V  V9  1  0.150  0.361  0.426  1.0
  V  V10  1  0.867  0.630  0.586  1.0
  V  V11  1  0.370  0.133  0.085  1.0
  Si  Si12  1  0.266  0.549  0.741  1.0
  Si  Si13  1  0.451  0.734  0.241  1.0
  P  P14  1  0.967  0.957  0.751  1.0
  P  P15  1  0.567  0.251  0.777  1.0
  P  P16  1  0.043  0.033  0.251  1.0
  P  P17  1  0.749  0.433  0.277  1.0
  O  O18  1  0.129  0.996  0.932  1.0
  O  O19  1  0.005  0.871  0.432  1.0
  O  O20  1  0.114  0.575  0.775  1.0
  O  O21  1  0.436  0.745  0.721  1.0
  O  O22  1  0.313  0.368  0.938  1.0
  O  O23  1  0.193  0.530  0.533  1.0
  O  O24  1  0.778  0.935  0.741  1.0
  O  O25  1  0.425  0.886  0.275  1.0
  O  O26  1  0.255  0.564  0.221  1.0
  O  O27  1  0.632  0.687  0.438  1.0
  O  O28  1  0.470  0.807  0.033  1.0
  O  O29  1  0.962  0.769  0.773  1.0
  O  O30  1  0.065  0.222  0.241  1.0
  O  O31  1  0.559  0.177  0.981  1.0
  O  O32  1  0.400  0.316  0.613  1.0
  O  O33  1  0.759  0.404  0.788  1.0
  O  O34  1  0.578  0.106  0.734  1.0
  O  O35  1  0.230  0.038  0.272  1.0
  O  O36  1  0.822  0.440  0.481  1.0
  O  O37  1  0.684  0.600  0.113  1.0
  O  O38  1  0.596  0.241  0.288  1.0
  O  O39  1  0.894  0.422  0.234  1.0
  O  O40  1  0.989  0.115  0.558  1.0
  O  O41  1  0.885  0.011  0.058  1.0
[/CIF]
.
The material described by Li4V2Si(PO6)2 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(3), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(2), and one Si(1) atom to form distorted corner-sharing OLi2VSi trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V2Si(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   8.919
_cell_length_c   8.624
_cell_angle_alpha   58.050
_cell_angle_beta   121.952
_cell_angle_gamma   119.332
_symmetry_Int_Tables_number   1
_cell_volume   472.489
_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  0.232  0.809  0.810  1.0
  Li  Li1  1  0.191  0.768  0.310  1.0
  Li  Li2  1  0.943  0.527  0.995  1.0
  Li  Li3  1  0.579  0.766  0.586  1.0
  Li  Li4  1  0.235  0.422  0.085  1.0
  Li  Li5  1  0.839  0.231  0.743  1.0
  Li  Li6  1  0.473  0.057  0.494  1.0
  Li  Li7  1  0.769  0.161  0.243  1.0
  V  V8  1  0.639  0.850  0.926  1.0
  V  V9  1  0.150  0.361  0.426  1.0
  V  V10  1  0.867  0.630  0.586  1.0
  V  V11  1  0.370  0.133  0.085  1.0
  Si  Si12  1  0.266  0.549  0.741  1.0
  Si  Si13  1  0.451  0.734  0.241  1.0
  P  P14  1  0.967  0.957  0.751  1.0
  P  P15  1  0.567  0.251  0.777  1.0
  P  P16  1  0.043  0.033  0.251  1.0
  P  P17  1  0.749  0.433  0.277  1.0
  O  O18  1  0.129  0.996  0.932  1.0
  O  O19  1  0.005  0.871  0.432  1.0
  O  O20  1  0.114  0.575  0.775  1.0
  O  O21  1  0.436  0.745  0.721  1.0
  O  O22  1  0.313  0.368  0.938  1.0
  O  O23  1  0.193  0.530  0.533  1.0
  O  O24  1  0.778  0.935  0.741  1.0
  O  O25  1  0.425  0.886  0.275  1.0
  O  O26  1  0.255  0.564  0.221  1.0
  O  O27  1  0.632  0.687  0.438  1.0
  O  O28  1  0.470  0.807  0.033  1.0
  O  O29  1  0.962  0.769  0.773  1.0
  O  O30  1  0.065  0.222  0.241  1.0
  O  O31  1  0.559  0.177  0.981  1.0
  O  O32  1  0.400  0.316  0.613  1.0
  O  O33  1  0.759  0.404  0.788  1.0
  O  O34  1  0.578  0.106  0.734  1.0
  O  O35  1  0.230  0.038  0.272  1.0
  O  O36  1  0.822  0.440  0.481  1.0
  O  O37  1  0.684  0.600  0.113  1.0
  O  O38  1  0.596  0.241  0.288  1.0
  O  O39  1  0.894  0.422  0.234  1.0
  O  O40  1  0.989  0.115  0.558  1.0
  O  O41  1  0.885  0.011  0.058  1.0
[/CIF]
.