The compound described by LiV4O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Li(1) and one V(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(1) and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted face and corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted face and corner-sharing OLiV3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. is represented by the CIF card [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.461
_cell_length_c   6.256
_cell_angle_alpha   88.816
_cell_angle_beta   91.858
_cell_angle_gamma   64.341
_symmetry_Int_Tables_number   1
_cell_volume   168.246
_cell_formula_units_Z   1
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  0.156  0.160  0.254  1.0
  V  V1  1  0.941  0.929  0.982  1.0
  V  V2  1  0.927  0.938  0.517  1.0
  V  V3  1  0.418  0.418  0.250  1.0
  V  V4  1  0.605  0.605  0.749  1.0
  O  O5  1  0.295  0.310  0.043  1.0
  O  O6  1  0.314  0.301  0.460  1.0
  O  O7  1  0.207  0.788  0.240  1.0
  O  O8  1  0.221  0.779  0.740  1.0
  O  O9  1  0.788  0.203  0.259  1.0
  O  O10  1  0.779  0.221  0.759  1.0
  O  O11  1  0.721  0.743  0.967  1.0
  O  O12  1  0.741  0.717  0.530  1.0
[/CIF]
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The compound described by LiV4O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Li(1) and one V(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(1) and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted face and corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted face and corner-sharing OLiV3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. is represented by the CIF card [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.461
_cell_length_c   6.256
_cell_angle_alpha   88.816
_cell_angle_beta   91.858
_cell_angle_gamma   64.341
_symmetry_Int_Tables_number   1
_cell_volume   168.246
_cell_formula_units_Z   1
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  0.156  0.160  0.254  1.0
  V  V1  1  0.941  0.929  0.982  1.0
  V  V2  1  0.927  0.938  0.517  1.0
  V  V3  1  0.418  0.418  0.250  1.0
  V  V4  1  0.605  0.605  0.749  1.0
  O  O5  1  0.295  0.310  0.043  1.0
  O  O6  1  0.314  0.301  0.460  1.0
  O  O7  1  0.207  0.788  0.240  1.0
  O  O8  1  0.221  0.779  0.740  1.0
  O  O9  1  0.788  0.203  0.259  1.0
  O  O10  1  0.779  0.221  0.759  1.0
  O  O11  1  0.721  0.743  0.967  1.0
  O  O12  1  0.741  0.717  0.530  1.0
[/CIF]
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