The crystal structure described by LiVSiO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.682
_cell_length_b   8.682
_cell_length_c   8.682
_cell_angle_alpha   107.686
_cell_angle_beta   107.686
_cell_angle_gamma   107.686
_symmetry_Int_Tables_number   1
_cell_volume   534.558
_cell_formula_units_Z   6
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  0.891  0.126  0.724  1.0
  Li  Li1  1  0.432  0.212  0.606  1.0
  Li  Li2  1  0.606  0.432  0.212  1.0
  Li  Li3  1  0.724  0.891  0.126  1.0
  Li  Li4  1  0.212  0.606  0.432  1.0
  Li  Li5  1  0.126  0.724  0.891  1.0
  V  V6  1  0.461  0.054  0.234  1.0
  V  V7  1  0.770  0.532  0.947  1.0
  V  V8  1  0.947  0.770  0.532  1.0
  V  V9  1  0.054  0.234  0.461  1.0
  V  V10  1  0.234  0.461  0.054  1.0
  V  V11  1  0.532  0.947  0.770  1.0
  Si  Si12  1  0.873  0.280  0.098  1.0
  Si  Si13  1  0.795  0.389  0.568  1.0
  Si  Si14  1  0.280  0.098  0.873  1.0
  Si  Si15  1  0.389  0.568  0.795  1.0
  Si  Si16  1  0.568  0.795  0.389  1.0
  Si  Si17  1  0.098  0.873  0.280  1.0
  O  O18  1  0.982  0.309  0.975  1.0
  O  O19  1  0.731  0.066  0.012  1.0
  O  O20  1  0.908  0.267  0.581  1.0
  O  O21  1  0.760  0.402  0.090  1.0
  O  O22  1  0.935  0.600  0.636  1.0
  O  O23  1  0.638  0.303  0.361  1.0
  O  O24  1  0.402  0.090  0.760  1.0
  O  O25  1  0.693  0.377  0.699  1.0
  O  O26  1  0.305  0.022  0.352  1.0
  O  O27  1  0.066  0.012  0.731  1.0
  O  O28  1  0.352  0.305  0.022  1.0
  O  O29  1  0.699  0.693  0.377  1.0
  O  O30  1  0.975  0.982  0.309  1.0
  O  O31  1  0.600  0.636  0.935  1.0
  O  O32  1  0.303  0.361  0.638  1.0
  O  O33  1  0.361  0.638  0.303  1.0
  O  O34  1  0.636  0.935  0.600  1.0
  O  O35  1  0.267  0.581  0.908  1.0
  O  O36  1  0.377  0.699  0.693  1.0
  O  O37  1  0.022  0.352  0.305  1.0
  O  O38  1  0.581  0.908  0.267  1.0
  O  O39  1  0.309  0.975  0.982  1.0
  O  O40  1  0.090  0.760  0.402  1.0
  O  O41  1  0.012  0.731  0.066  1.0
[/CIF]
.
The crystal structure described by LiVSiO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.682
_cell_length_b   8.682
_cell_length_c   8.682
_cell_angle_alpha   107.686
_cell_angle_beta   107.686
_cell_angle_gamma   107.686
_symmetry_Int_Tables_number   1
_cell_volume   534.558
_cell_formula_units_Z   6
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  0.891  0.126  0.724  1.0
  Li  Li1  1  0.432  0.212  0.606  1.0
  Li  Li2  1  0.606  0.432  0.212  1.0
  Li  Li3  1  0.724  0.891  0.126  1.0
  Li  Li4  1  0.212  0.606  0.432  1.0
  Li  Li5  1  0.126  0.724  0.891  1.0
  V  V6  1  0.461  0.054  0.234  1.0
  V  V7  1  0.770  0.532  0.947  1.0
  V  V8  1  0.947  0.770  0.532  1.0
  V  V9  1  0.054  0.234  0.461  1.0
  V  V10  1  0.234  0.461  0.054  1.0
  V  V11  1  0.532  0.947  0.770  1.0
  Si  Si12  1  0.873  0.280  0.098  1.0
  Si  Si13  1  0.795  0.389  0.568  1.0
  Si  Si14  1  0.280  0.098  0.873  1.0
  Si  Si15  1  0.389  0.568  0.795  1.0
  Si  Si16  1  0.568  0.795  0.389  1.0
  Si  Si17  1  0.098  0.873  0.280  1.0
  O  O18  1  0.982  0.309  0.975  1.0
  O  O19  1  0.731  0.066  0.012  1.0
  O  O20  1  0.908  0.267  0.581  1.0
  O  O21  1  0.760  0.402  0.090  1.0
  O  O22  1  0.935  0.600  0.636  1.0
  O  O23  1  0.638  0.303  0.361  1.0
  O  O24  1  0.402  0.090  0.760  1.0
  O  O25  1  0.693  0.377  0.699  1.0
  O  O26  1  0.305  0.022  0.352  1.0
  O  O27  1  0.066  0.012  0.731  1.0
  O  O28  1  0.352  0.305  0.022  1.0
  O  O29  1  0.699  0.693  0.377  1.0
  O  O30  1  0.975  0.982  0.309  1.0
  O  O31  1  0.600  0.636  0.935  1.0
  O  O32  1  0.303  0.361  0.638  1.0
  O  O33  1  0.361  0.638  0.303  1.0
  O  O34  1  0.636  0.935  0.600  1.0
  O  O35  1  0.267  0.581  0.908  1.0
  O  O36  1  0.377  0.699  0.693  1.0
  O  O37  1  0.022  0.352  0.305  1.0
  O  O38  1  0.581  0.908  0.267  1.0
  O  O39  1  0.309  0.975  0.982  1.0
  O  O40  1  0.090  0.760  0.402  1.0
  O  O41  1  0.012  0.731  0.066  1.0
[/CIF]
.