The material described by LiVSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are three inequivalent Si sites. In the first Si site, 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  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-55°. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar 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 bent 150 degrees geometry to one V(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), and one Si(1) atom to form distorted corner-sharing OLi2VSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one V(1), one V(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.377
_cell_length_b   7.481
_cell_length_c   7.031
_cell_angle_alpha   117.808
_cell_angle_beta   77.570
_cell_angle_gamma   98.892
_symmetry_Int_Tables_number   1
_cell_volume   334.484
_cell_formula_units_Z   3
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  0.205  0.746  0.412  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.795  0.254  0.588  1.0
  V  V3  1  0.225  0.751  0.949  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.775  0.249  0.051  1.0
  Si  Si6  1  0.166  0.284  0.243  1.0
  Si  Si7  1  0.168  0.251  0.684  1.0
  Si  Si8  1  0.605  0.974  0.203  1.0
  Si  Si9  1  0.395  0.026  0.797  1.0
  Si  Si10  1  0.832  0.749  0.316  1.0
  Si  Si11  1  0.834  0.716  0.757  1.0
  O  O12  1  0.045  0.759  0.205  1.0
  O  O13  1  0.045  0.685  0.755  1.0
  O  O14  1  0.169  0.242  0.449  1.0
  O  O15  1  0.238  0.070  0.025  1.0
  O  O16  1  0.312  0.472  0.245  1.0
  O  O17  1  0.432  0.805  0.141  1.0
  O  O18  1  0.295  0.452  0.826  1.0
  O  O19  1  0.424  0.789  0.714  1.0
  O  O20  1  0.283  0.051  0.630  1.0
  O  O21  1  0.717  0.949  0.370  1.0
  O  O22  1  0.576  0.211  0.286  1.0
  O  O23  1  0.705  0.548  0.174  1.0
  O  O24  1  0.568  0.195  0.859  1.0
  O  O25  1  0.688  0.528  0.755  1.0
  O  O26  1  0.762  0.930  0.975  1.0
  O  O27  1  0.831  0.758  0.551  1.0
  O  O28  1  0.955  0.315  0.245  1.0
  O  O29  1  0.955  0.241  0.795  1.0
[/CIF]
.
The material described by LiVSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are three inequivalent Si sites. In the first Si site, 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  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-55°. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar 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 bent 150 degrees geometry to one V(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), and one Si(1) atom to form distorted corner-sharing OLi2VSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one V(1), one V(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.377
_cell_length_b   7.481
_cell_length_c   7.031
_cell_angle_alpha   117.808
_cell_angle_beta   77.570
_cell_angle_gamma   98.892
_symmetry_Int_Tables_number   1
_cell_volume   334.484
_cell_formula_units_Z   3
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  0.205  0.746  0.412  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.795  0.254  0.588  1.0
  V  V3  1  0.225  0.751  0.949  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.775  0.249  0.051  1.0
  Si  Si6  1  0.166  0.284  0.243  1.0
  Si  Si7  1  0.168  0.251  0.684  1.0
  Si  Si8  1  0.605  0.974  0.203  1.0
  Si  Si9  1  0.395  0.026  0.797  1.0
  Si  Si10  1  0.832  0.749  0.316  1.0
  Si  Si11  1  0.834  0.716  0.757  1.0
  O  O12  1  0.045  0.759  0.205  1.0
  O  O13  1  0.045  0.685  0.755  1.0
  O  O14  1  0.169  0.242  0.449  1.0
  O  O15  1  0.238  0.070  0.025  1.0
  O  O16  1  0.312  0.472  0.245  1.0
  O  O17  1  0.432  0.805  0.141  1.0
  O  O18  1  0.295  0.452  0.826  1.0
  O  O19  1  0.424  0.789  0.714  1.0
  O  O20  1  0.283  0.051  0.630  1.0
  O  O21  1  0.717  0.949  0.370  1.0
  O  O22  1  0.576  0.211  0.286  1.0
  O  O23  1  0.705  0.548  0.174  1.0
  O  O24  1  0.568  0.195  0.859  1.0
  O  O25  1  0.688  0.528  0.755  1.0
  O  O26  1  0.762  0.930  0.975  1.0
  O  O27  1  0.831  0.758  0.551  1.0
  O  O28  1  0.955  0.315  0.245  1.0
  O  O29  1  0.955  0.241  0.795  1.0
[/CIF]
.