The material described by LiV2(SiO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-77°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Si tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Si tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), 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(1), one V(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_LiV2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   6.413
_cell_length_c   8.989
_cell_angle_alpha   89.785
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.087
_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  0.227  0.246  0.335  1.0
  Li  Li1  1  0.773  0.246  0.835  1.0
  V  V2  1  0.252  0.998  0.001  1.0
  V  V3  1  0.257  0.513  0.000  1.0
  V  V4  1  0.748  0.998  0.501  1.0
  V  V5  1  0.743  0.513  0.500  1.0
  Si  Si6  1  0.725  0.247  0.177  1.0
  Si  Si7  1  0.225  0.750  0.322  1.0
  Si  Si8  1  0.275  0.247  0.677  1.0
  Si  Si9  1  0.775  0.750  0.822  1.0
  O  O10  1  0.573  0.041  0.120  1.0
  O  O11  1  0.558  0.450  0.109  1.0
  O  O12  1  0.050  0.260  0.122  1.0
  O  O13  1  0.177  0.742  0.139  1.0
  O  O14  1  0.661  0.260  0.360  1.0
  O  O15  1  0.547  0.739  0.386  1.0
  O  O16  1  0.065  0.539  0.387  1.0
  O  O17  1  0.080  0.964  0.377  1.0
  O  O18  1  0.427  0.041  0.620  1.0
  O  O19  1  0.442  0.450  0.609  1.0
  O  O20  1  0.950  0.260  0.622  1.0
  O  O21  1  0.823  0.742  0.639  1.0
  O  O22  1  0.339  0.260  0.860  1.0
  O  O23  1  0.453  0.739  0.886  1.0
  O  O24  1  0.935  0.539  0.887  1.0
  O  O25  1  0.920  0.964  0.877  1.0
[/CIF]
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The material described by LiV2(SiO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-77°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Si tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Si tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), 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(1), one V(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_LiV2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   6.413
_cell_length_c   8.989
_cell_angle_alpha   89.785
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.087
_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  0.227  0.246  0.335  1.0
  Li  Li1  1  0.773  0.246  0.835  1.0
  V  V2  1  0.252  0.998  0.001  1.0
  V  V3  1  0.257  0.513  0.000  1.0
  V  V4  1  0.748  0.998  0.501  1.0
  V  V5  1  0.743  0.513  0.500  1.0
  Si  Si6  1  0.725  0.247  0.177  1.0
  Si  Si7  1  0.225  0.750  0.322  1.0
  Si  Si8  1  0.275  0.247  0.677  1.0
  Si  Si9  1  0.775  0.750  0.822  1.0
  O  O10  1  0.573  0.041  0.120  1.0
  O  O11  1  0.558  0.450  0.109  1.0
  O  O12  1  0.050  0.260  0.122  1.0
  O  O13  1  0.177  0.742  0.139  1.0
  O  O14  1  0.661  0.260  0.360  1.0
  O  O15  1  0.547  0.739  0.386  1.0
  O  O16  1  0.065  0.539  0.387  1.0
  O  O17  1  0.080  0.964  0.377  1.0
  O  O18  1  0.427  0.041  0.620  1.0
  O  O19  1  0.442  0.450  0.609  1.0
  O  O20  1  0.950  0.260  0.622  1.0
  O  O21  1  0.823  0.742  0.639  1.0
  O  O22  1  0.339  0.260  0.860  1.0
  O  O23  1  0.453  0.739  0.886  1.0
  O  O24  1  0.935  0.539  0.887  1.0
  O  O25  1  0.920  0.964  0.877  1.0
[/CIF]
.