The material described by LiV3O8 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing LiO6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), and three equivalent O(1) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(8), and three equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(8) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one V(3) and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.557
_cell_length_b   6.658
_cell_length_c   11.718
_cell_angle_alpha   75.557
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.756
_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  0.250  0.816  0.682  1.0
  Li  Li1  1  0.750  0.184  0.318  1.0
  V  V2  1  0.250  0.303  0.539  1.0
  V  V3  1  0.750  0.697  0.461  1.0
  V  V4  1  0.250  0.130  0.081  1.0
  V  V5  1  0.750  0.870  0.919  1.0
  V  V6  1  0.250  0.271  0.807  1.0
  V  V7  1  0.750  0.729  0.193  1.0
  O  O8  1  0.250  0.607  0.458  1.0
  O  O9  1  0.750  0.393  0.542  1.0
  O  O10  1  0.250  0.949  0.929  1.0
  O  O11  1  0.750  0.051  0.071  1.0
  O  O12  1  0.250  0.125  0.675  1.0
  O  O13  1  0.750  0.875  0.325  1.0
  O  O14  1  0.250  0.236  0.191  1.0
  O  O15  1  0.750  0.764  0.809  1.0
  O  O16  1  0.250  0.175  0.437  1.0
  O  O17  1  0.750  0.825  0.563  1.0
  O  O18  1  0.250  0.333  0.951  1.0
  O  O19  1  0.750  0.667  0.049  1.0
  O  O20  1  0.250  0.500  0.719  1.0
  O  O21  1  0.750  0.500  0.281  1.0
  O  O22  1  0.250  0.817  0.175  1.0
  O  O23  1  0.750  0.183  0.825  1.0
[/CIF]
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The material described by LiV3O8 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing LiO6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), and three equivalent O(1) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(8), and three equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(8) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one V(3) and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.557
_cell_length_b   6.658
_cell_length_c   11.718
_cell_angle_alpha   75.557
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.756
_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  0.250  0.816  0.682  1.0
  Li  Li1  1  0.750  0.184  0.318  1.0
  V  V2  1  0.250  0.303  0.539  1.0
  V  V3  1  0.750  0.697  0.461  1.0
  V  V4  1  0.250  0.130  0.081  1.0
  V  V5  1  0.750  0.870  0.919  1.0
  V  V6  1  0.250  0.271  0.807  1.0
  V  V7  1  0.750  0.729  0.193  1.0
  O  O8  1  0.250  0.607  0.458  1.0
  O  O9  1  0.750  0.393  0.542  1.0
  O  O10  1  0.250  0.949  0.929  1.0
  O  O11  1  0.750  0.051  0.071  1.0
  O  O12  1  0.250  0.125  0.675  1.0
  O  O13  1  0.750  0.875  0.325  1.0
  O  O14  1  0.250  0.236  0.191  1.0
  O  O15  1  0.750  0.764  0.809  1.0
  O  O16  1  0.250  0.175  0.437  1.0
  O  O17  1  0.750  0.825  0.563  1.0
  O  O18  1  0.250  0.333  0.951  1.0
  O  O19  1  0.750  0.667  0.049  1.0
  O  O20  1  0.250  0.500  0.719  1.0
  O  O21  1  0.750  0.500  0.281  1.0
  O  O22  1  0.250  0.817  0.175  1.0
  O  O23  1  0.750  0.183  0.825  1.0
[/CIF]
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