The material structure described by LiV2(SiO4)2 crystallizes in the orthorhombic P222_1 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.828
_cell_length_c   7.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.843
_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  0.000  0.826  0.750  1.0
  Li  Li1  1  0.000  0.174  0.250  1.0
  V  V2  1  0.780  0.500  0.000  1.0
  V  V3  1  0.220  0.500  0.500  1.0
  V  V4  1  0.500  0.785  0.750  1.0
  V  V5  1  0.500  0.215  0.250  1.0
  Si  Si6  1  0.740  0.735  0.377  1.0
  Si  Si7  1  0.260  0.735  0.123  1.0
  Si  Si8  1  0.740  0.265  0.623  1.0
  Si  Si9  1  0.260  0.265  0.877  1.0
  O  O10  1  0.740  0.505  0.246  1.0
  O  O11  1  0.260  0.505  0.254  1.0
  O  O12  1  0.505  0.722  0.503  1.0
  O  O13  1  0.495  0.722  0.997  1.0
  O  O14  1  0.984  0.723  0.489  1.0
  O  O15  1  0.016  0.723  0.011  1.0
  O  O16  1  0.738  0.975  0.276  1.0
  O  O17  1  0.262  0.975  0.224  1.0
  O  O18  1  0.738  0.025  0.724  1.0
  O  O19  1  0.262  0.025  0.776  1.0
  O  O20  1  0.984  0.277  0.511  1.0
  O  O21  1  0.016  0.277  0.989  1.0
  O  O22  1  0.495  0.278  0.003  1.0
  O  O23  1  0.505  0.278  0.497  1.0
  O  O24  1  0.740  0.495  0.754  1.0
  O  O25  1  0.260  0.495  0.746  1.0
[/CIF]
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The material structure described by LiV2(SiO4)2 crystallizes in the orthorhombic P222_1 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.828
_cell_length_c   7.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.843
_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  0.000  0.826  0.750  1.0
  Li  Li1  1  0.000  0.174  0.250  1.0
  V  V2  1  0.780  0.500  0.000  1.0
  V  V3  1  0.220  0.500  0.500  1.0
  V  V4  1  0.500  0.785  0.750  1.0
  V  V5  1  0.500  0.215  0.250  1.0
  Si  Si6  1  0.740  0.735  0.377  1.0
  Si  Si7  1  0.260  0.735  0.123  1.0
  Si  Si8  1  0.740  0.265  0.623  1.0
  Si  Si9  1  0.260  0.265  0.877  1.0
  O  O10  1  0.740  0.505  0.246  1.0
  O  O11  1  0.260  0.505  0.254  1.0
  O  O12  1  0.505  0.722  0.503  1.0
  O  O13  1  0.495  0.722  0.997  1.0
  O  O14  1  0.984  0.723  0.489  1.0
  O  O15  1  0.016  0.723  0.011  1.0
  O  O16  1  0.738  0.975  0.276  1.0
  O  O17  1  0.262  0.975  0.224  1.0
  O  O18  1  0.738  0.025  0.724  1.0
  O  O19  1  0.262  0.025  0.776  1.0
  O  O20  1  0.984  0.277  0.511  1.0
  O  O21  1  0.016  0.277  0.989  1.0
  O  O22  1  0.495  0.278  0.003  1.0
  O  O23  1  0.505  0.278  0.497  1.0
  O  O24  1  0.740  0.495  0.754  1.0
  O  O25  1  0.260  0.495  0.746  1.0
[/CIF]
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