The compound described by LiV(CuO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Li(1)O4 trigonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Cu(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth O site, O(2) is bonded in a water-like geometry to one Cu(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.766
_cell_length_b   8.489
_cell_length_c   9.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.454
_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  0.992  0.663  0.757  1.0
  Li  Li1  1  0.492  0.337  0.743  1.0
  Li  Li2  1  0.008  0.837  0.257  1.0
  Li  Li3  1  0.508  0.163  0.243  1.0
  V  V4  1  0.493  0.750  0.723  1.0
  V  V5  1  0.993  0.250  0.777  1.0
  V  V6  1  0.507  0.750  0.223  1.0
  V  V7  1  0.007  0.250  0.277  1.0
  Cu  Cu8  1  0.253  0.008  0.510  1.0
  Cu  Cu9  1  0.753  0.992  0.990  1.0
  Cu  Cu10  1  0.747  0.492  0.010  1.0
  Cu  Cu11  1  0.247  0.508  0.490  1.0
  Cu  Cu12  1  0.756  0.006  0.510  1.0
  Cu  Cu13  1  0.256  0.994  0.990  1.0
  Cu  Cu14  1  0.244  0.494  0.010  1.0
  Cu  Cu15  1  0.744  0.506  0.490  1.0
  O  O16  1  0.505  0.091  0.423  1.0
  O  O17  1  0.005  0.909  0.077  1.0
  O  O18  1  0.495  0.409  0.923  1.0
  O  O19  1  0.995  0.591  0.577  1.0
  O  O20  1  0.005  0.933  0.605  1.0
  O  O21  1  0.505  0.067  0.895  1.0
  O  O22  1  0.995  0.567  0.105  1.0
  O  O23  1  0.495  0.433  0.395  1.0
  O  O24  1  0.005  0.070  0.390  1.0
  O  O25  1  0.505  0.930  0.110  1.0
  O  O26  1  0.995  0.430  0.890  1.0
  O  O27  1  0.495  0.570  0.610  1.0
  O  O28  1  0.721  0.743  0.827  1.0
  O  O29  1  0.221  0.257  0.673  1.0
  O  O30  1  0.279  0.757  0.327  1.0
  O  O31  1  0.779  0.243  0.173  1.0
  O  O32  1  0.502  0.925  0.615  1.0
  O  O33  1  0.002  0.075  0.885  1.0
  O  O34  1  0.498  0.575  0.115  1.0
  O  O35  1  0.998  0.425  0.385  1.0
  O  O36  1  0.263  0.744  0.825  1.0
  O  O37  1  0.763  0.256  0.675  1.0
  O  O38  1  0.737  0.756  0.325  1.0
  O  O39  1  0.237  0.244  0.175  1.0
[/CIF]
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The compound described by LiV(CuO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Li(1)O4 trigonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Cu(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth O site, O(2) is bonded in a water-like geometry to one Cu(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.766
_cell_length_b   8.489
_cell_length_c   9.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.454
_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  0.992  0.663  0.757  1.0
  Li  Li1  1  0.492  0.337  0.743  1.0
  Li  Li2  1  0.008  0.837  0.257  1.0
  Li  Li3  1  0.508  0.163  0.243  1.0
  V  V4  1  0.493  0.750  0.723  1.0
  V  V5  1  0.993  0.250  0.777  1.0
  V  V6  1  0.507  0.750  0.223  1.0
  V  V7  1  0.007  0.250  0.277  1.0
  Cu  Cu8  1  0.253  0.008  0.510  1.0
  Cu  Cu9  1  0.753  0.992  0.990  1.0
  Cu  Cu10  1  0.747  0.492  0.010  1.0
  Cu  Cu11  1  0.247  0.508  0.490  1.0
  Cu  Cu12  1  0.756  0.006  0.510  1.0
  Cu  Cu13  1  0.256  0.994  0.990  1.0
  Cu  Cu14  1  0.244  0.494  0.010  1.0
  Cu  Cu15  1  0.744  0.506  0.490  1.0
  O  O16  1  0.505  0.091  0.423  1.0
  O  O17  1  0.005  0.909  0.077  1.0
  O  O18  1  0.495  0.409  0.923  1.0
  O  O19  1  0.995  0.591  0.577  1.0
  O  O20  1  0.005  0.933  0.605  1.0
  O  O21  1  0.505  0.067  0.895  1.0
  O  O22  1  0.995  0.567  0.105  1.0
  O  O23  1  0.495  0.433  0.395  1.0
  O  O24  1  0.005  0.070  0.390  1.0
  O  O25  1  0.505  0.930  0.110  1.0
  O  O26  1  0.995  0.430  0.890  1.0
  O  O27  1  0.495  0.570  0.610  1.0
  O  O28  1  0.721  0.743  0.827  1.0
  O  O29  1  0.221  0.257  0.673  1.0
  O  O30  1  0.279  0.757  0.327  1.0
  O  O31  1  0.779  0.243  0.173  1.0
  O  O32  1  0.502  0.925  0.615  1.0
  O  O33  1  0.002  0.075  0.885  1.0
  O  O34  1  0.498  0.575  0.115  1.0
  O  O35  1  0.998  0.425  0.385  1.0
  O  O36  1  0.263  0.744  0.825  1.0
  O  O37  1  0.763  0.256  0.675  1.0
  O  O38  1  0.737  0.756  0.325  1.0
  O  O39  1  0.237  0.244  0.175  1.0
[/CIF]
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