The compound described by LiVSiO5 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. Si(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(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(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one V(1), and one Si(1) atom to form distorted corner-sharing OLi2VSi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   4.605
_cell_length_c   6.346
_cell_angle_alpha   86.011
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.763
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.750  0.897  0.751  1.0
  V  V3  1  0.250  0.103  0.249  1.0
  Si  Si4  1  0.250  0.982  0.746  1.0
  Si  Si5  1  0.750  0.018  0.254  1.0
  O  O6  1  0.250  0.141  0.967  1.0
  O  O7  1  0.750  0.246  0.697  1.0
  O  O8  1  0.464  0.774  0.734  1.0
  O  O9  1  0.036  0.774  0.734  1.0
  O  O10  1  0.250  0.227  0.551  1.0
  O  O11  1  0.750  0.773  0.449  1.0
  O  O12  1  0.964  0.226  0.266  1.0
  O  O13  1  0.536  0.226  0.266  1.0
  O  O14  1  0.250  0.754  0.303  1.0
  O  O15  1  0.750  0.859  0.033  1.0
[/CIF]
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The compound described by LiVSiO5 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. Si(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(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(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one V(1), and one Si(1) atom to form distorted corner-sharing OLi2VSi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   4.605
_cell_length_c   6.346
_cell_angle_alpha   86.011
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.763
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.750  0.897  0.751  1.0
  V  V3  1  0.250  0.103  0.249  1.0
  Si  Si4  1  0.250  0.982  0.746  1.0
  Si  Si5  1  0.750  0.018  0.254  1.0
  O  O6  1  0.250  0.141  0.967  1.0
  O  O7  1  0.750  0.246  0.697  1.0
  O  O8  1  0.464  0.774  0.734  1.0
  O  O9  1  0.036  0.774  0.734  1.0
  O  O10  1  0.250  0.227  0.551  1.0
  O  O11  1  0.750  0.773  0.449  1.0
  O  O12  1  0.964  0.226  0.266  1.0
  O  O13  1  0.536  0.226  0.266  1.0
  O  O14  1  0.250  0.754  0.303  1.0
  O  O15  1  0.750  0.859  0.033  1.0
[/CIF]
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