The material structure described by LiVSi2O6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO5 square pyramids that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  an edgeedge with one Si(2)O4 tetrahedra. V(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Si site, Si(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 31-59°. There are six 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 Si(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Si(2) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent V(1), and one Si(1) atom to form distorted corner-sharing OLiV2Si trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_LiV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.758
_cell_length_b   5.368
_cell_length_c   9.406
_cell_angle_alpha   77.183
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.180
_cell_formula_units_Z   4
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  0.496  0.489  0.248  1.0
  Li  Li1  1  0.996  0.011  0.752  1.0
  Li  Li2  1  0.004  0.989  0.248  1.0
  Li  Li3  1  0.504  0.511  0.752  1.0
  V  V4  1  0.347  0.015  0.750  1.0
  V  V5  1  0.653  0.985  0.250  1.0
  V  V6  1  0.153  0.515  0.750  1.0
  V  V7  1  0.847  0.485  0.250  1.0
  Si  Si8  1  0.661  0.211  0.548  1.0
  Si  Si9  1  0.161  0.289  0.452  1.0
  Si  Si10  1  0.661  0.765  0.952  1.0
  Si  Si11  1  0.839  0.711  0.548  1.0
  Si  Si12  1  0.339  0.789  0.452  1.0
  Si  Si13  1  0.839  0.265  0.952  1.0
  Si  Si14  1  0.161  0.735  0.048  1.0
  Si  Si15  1  0.339  0.235  0.048  1.0
  O  O16  1  0.994  0.699  0.121  1.0
  O  O17  1  0.166  0.803  0.868  1.0
  O  O18  1  0.006  0.301  0.879  1.0
  O  O19  1  0.836  0.778  0.368  1.0
  O  O20  1  0.233  0.978  0.107  1.0
  O  O21  1  0.267  0.478  0.107  1.0
  O  O22  1  0.998  0.267  0.374  1.0
  O  O23  1  0.274  0.082  0.398  1.0
  O  O24  1  0.502  0.767  0.374  1.0
  O  O25  1  0.164  0.222  0.632  1.0
  O  O26  1  0.498  0.233  0.626  1.0
  O  O27  1  0.726  0.918  0.602  1.0
  O  O28  1  0.767  0.022  0.893  1.0
  O  O29  1  0.494  0.801  0.879  1.0
  O  O30  1  0.334  0.303  0.868  1.0
  O  O31  1  0.666  0.697  0.132  1.0
  O  O32  1  0.733  0.522  0.893  1.0
  O  O33  1  0.834  0.197  0.132  1.0
  O  O34  1  0.774  0.418  0.602  1.0
  O  O35  1  0.664  0.278  0.368  1.0
  O  O36  1  0.336  0.722  0.632  1.0
  O  O37  1  0.226  0.582  0.398  1.0
  O  O38  1  0.002  0.733  0.626  1.0
  O  O39  1  0.506  0.199  0.121  1.0
[/CIF]
.
The material structure described by LiVSi2O6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO5 square pyramids that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  an edgeedge with one Si(2)O4 tetrahedra. V(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Si site, Si(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 31-59°. There are six 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 Si(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Si(2) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent V(1), and one Si(1) atom to form distorted corner-sharing OLiV2Si trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_LiV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.758
_cell_length_b   5.368
_cell_length_c   9.406
_cell_angle_alpha   77.183
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.180
_cell_formula_units_Z   4
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  0.496  0.489  0.248  1.0
  Li  Li1  1  0.996  0.011  0.752  1.0
  Li  Li2  1  0.004  0.989  0.248  1.0
  Li  Li3  1  0.504  0.511  0.752  1.0
  V  V4  1  0.347  0.015  0.750  1.0
  V  V5  1  0.653  0.985  0.250  1.0
  V  V6  1  0.153  0.515  0.750  1.0
  V  V7  1  0.847  0.485  0.250  1.0
  Si  Si8  1  0.661  0.211  0.548  1.0
  Si  Si9  1  0.161  0.289  0.452  1.0
  Si  Si10  1  0.661  0.765  0.952  1.0
  Si  Si11  1  0.839  0.711  0.548  1.0
  Si  Si12  1  0.339  0.789  0.452  1.0
  Si  Si13  1  0.839  0.265  0.952  1.0
  Si  Si14  1  0.161  0.735  0.048  1.0
  Si  Si15  1  0.339  0.235  0.048  1.0
  O  O16  1  0.994  0.699  0.121  1.0
  O  O17  1  0.166  0.803  0.868  1.0
  O  O18  1  0.006  0.301  0.879  1.0
  O  O19  1  0.836  0.778  0.368  1.0
  O  O20  1  0.233  0.978  0.107  1.0
  O  O21  1  0.267  0.478  0.107  1.0
  O  O22  1  0.998  0.267  0.374  1.0
  O  O23  1  0.274  0.082  0.398  1.0
  O  O24  1  0.502  0.767  0.374  1.0
  O  O25  1  0.164  0.222  0.632  1.0
  O  O26  1  0.498  0.233  0.626  1.0
  O  O27  1  0.726  0.918  0.602  1.0
  O  O28  1  0.767  0.022  0.893  1.0
  O  O29  1  0.494  0.801  0.879  1.0
  O  O30  1  0.334  0.303  0.868  1.0
  O  O31  1  0.666  0.697  0.132  1.0
  O  O32  1  0.733  0.522  0.893  1.0
  O  O33  1  0.834  0.197  0.132  1.0
  O  O34  1  0.774  0.418  0.602  1.0
  O  O35  1  0.664  0.278  0.368  1.0
  O  O36  1  0.336  0.722  0.632  1.0
  O  O37  1  0.226  0.582  0.398  1.0
  O  O38  1  0.002  0.733  0.626  1.0
  O  O39  1  0.506  0.199  0.121  1.0
[/CIF]
.