The structure described by LiVCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with five equivalent O(2)Li2VC tetrahedra, and edges with two equivalent O(1)LiV3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted OLi2VC tetrahedra that share corners with two equivalent O(2)Li2VC tetrahedra and corners with five equivalent O(1)LiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF card [CIF]
data_LiVCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.185
_cell_length_b   9.430
_cell_length_c   9.364
_cell_angle_alpha   90.050
_cell_angle_beta   90.002
_cell_angle_gamma   88.502
_symmetry_Int_Tables_number   1
_cell_volume   281.157
_cell_formula_units_Z   4
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  0.253  0.409  0.808  1.0
  Li  Li1  1  0.253  0.908  0.692  1.0
  Li  Li2  1  0.747  0.092  0.308  1.0
  Li  Li3  1  0.747  0.591  0.192  1.0
  V  V4  1  0.240  0.881  0.062  1.0
  V  V5  1  0.760  0.119  0.938  1.0
  V  V6  1  0.240  0.381  0.439  1.0
  V  V7  1  0.760  0.619  0.561  1.0
  C  C8  1  0.256  0.334  0.130  1.0
  C  C9  1  0.256  0.834  0.370  1.0
  C  C10  1  0.744  0.166  0.630  1.0
  C  C11  1  0.744  0.666  0.870  1.0
  O  O12  1  0.251  0.998  0.887  1.0
  O  O13  1  0.252  0.499  0.613  1.0
  O  O14  1  0.749  0.501  0.387  1.0
  O  O15  1  0.749  0.002  0.113  1.0
  O  O16  1  0.240  0.261  0.249  1.0
  O  O17  1  0.241  0.760  0.251  1.0
  O  O18  1  0.759  0.240  0.749  1.0
  O  O19  1  0.760  0.739  0.751  1.0
  O  O20  1  0.265  0.260  0.007  1.0
  O  O21  1  0.265  0.760  0.493  1.0
  O  O22  1  0.735  0.240  0.507  1.0
  O  O23  1  0.735  0.740  0.993  1.0
  O  O24  1  0.257  0.467  0.128  1.0
  O  O25  1  0.257  0.967  0.372  1.0
  O  O26  1  0.743  0.033  0.628  1.0
  O  O27  1  0.743  0.533  0.872  1.0
[/CIF]
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The structure described by LiVCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with five equivalent O(2)Li2VC tetrahedra, and edges with two equivalent O(1)LiV3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted OLi2VC tetrahedra that share corners with two equivalent O(2)Li2VC tetrahedra and corners with five equivalent O(1)LiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF card [CIF]
data_LiVCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.185
_cell_length_b   9.430
_cell_length_c   9.364
_cell_angle_alpha   90.050
_cell_angle_beta   90.002
_cell_angle_gamma   88.502
_symmetry_Int_Tables_number   1
_cell_volume   281.157
_cell_formula_units_Z   4
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  0.253  0.409  0.808  1.0
  Li  Li1  1  0.253  0.908  0.692  1.0
  Li  Li2  1  0.747  0.092  0.308  1.0
  Li  Li3  1  0.747  0.591  0.192  1.0
  V  V4  1  0.240  0.881  0.062  1.0
  V  V5  1  0.760  0.119  0.938  1.0
  V  V6  1  0.240  0.381  0.439  1.0
  V  V7  1  0.760  0.619  0.561  1.0
  C  C8  1  0.256  0.334  0.130  1.0
  C  C9  1  0.256  0.834  0.370  1.0
  C  C10  1  0.744  0.166  0.630  1.0
  C  C11  1  0.744  0.666  0.870  1.0
  O  O12  1  0.251  0.998  0.887  1.0
  O  O13  1  0.252  0.499  0.613  1.0
  O  O14  1  0.749  0.501  0.387  1.0
  O  O15  1  0.749  0.002  0.113  1.0
  O  O16  1  0.240  0.261  0.249  1.0
  O  O17  1  0.241  0.760  0.251  1.0
  O  O18  1  0.759  0.240  0.749  1.0
  O  O19  1  0.760  0.739  0.751  1.0
  O  O20  1  0.265  0.260  0.007  1.0
  O  O21  1  0.265  0.760  0.493  1.0
  O  O22  1  0.735  0.240  0.507  1.0
  O  O23  1  0.735  0.740  0.993  1.0
  O  O24  1  0.257  0.467  0.128  1.0
  O  O25  1  0.257  0.967  0.372  1.0
  O  O26  1  0.743  0.033  0.628  1.0
  O  O27  1  0.743  0.533  0.872  1.0
[/CIF]
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