The compound described by Li3V4CuO12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-62°. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li3V4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   5.866
_cell_angle_alpha   74.087
_cell_angle_beta   74.087
_cell_angle_gamma   83.281
_symmetry_Int_Tables_number   1
_cell_volume   255.441
_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  0.905  0.095  0.000  1.0
  Li  Li1  1  0.757  0.243  0.500  1.0
  Li  Li2  1  0.243  0.757  0.000  1.0
  V  V3  1  0.799  0.610  0.020  1.0
  V  V4  1  0.611  0.799  0.519  1.0
  V  V5  1  0.390  0.201  0.980  1.0
  V  V6  1  0.201  0.389  0.481  1.0
  Cu  Cu7  1  0.092  0.908  0.500  1.0
  O  O8  1  0.984  0.784  0.901  1.0
  O  O9  1  0.901  0.374  0.076  1.0
  O  O10  1  0.787  0.982  0.409  1.0
  O  O11  1  0.640  0.642  0.810  1.0
  O  O12  1  0.626  0.099  0.924  1.0
  O  O13  1  0.640  0.639  0.311  1.0
  O  O14  1  0.358  0.360  0.190  1.0
  O  O15  1  0.371  0.901  0.578  1.0
  O  O16  1  0.361  0.360  0.689  1.0
  O  O17  1  0.216  0.016  0.099  1.0
  O  O18  1  0.099  0.629  0.422  1.0
  O  O19  1  0.018  0.213  0.591  1.0
[/CIF]
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The compound described by Li3V4CuO12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-62°. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li3V4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   5.866
_cell_angle_alpha   74.087
_cell_angle_beta   74.087
_cell_angle_gamma   83.281
_symmetry_Int_Tables_number   1
_cell_volume   255.441
_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  0.905  0.095  0.000  1.0
  Li  Li1  1  0.757  0.243  0.500  1.0
  Li  Li2  1  0.243  0.757  0.000  1.0
  V  V3  1  0.799  0.610  0.020  1.0
  V  V4  1  0.611  0.799  0.519  1.0
  V  V5  1  0.390  0.201  0.980  1.0
  V  V6  1  0.201  0.389  0.481  1.0
  Cu  Cu7  1  0.092  0.908  0.500  1.0
  O  O8  1  0.984  0.784  0.901  1.0
  O  O9  1  0.901  0.374  0.076  1.0
  O  O10  1  0.787  0.982  0.409  1.0
  O  O11  1  0.640  0.642  0.810  1.0
  O  O12  1  0.626  0.099  0.924  1.0
  O  O13  1  0.640  0.639  0.311  1.0
  O  O14  1  0.358  0.360  0.190  1.0
  O  O15  1  0.371  0.901  0.578  1.0
  O  O16  1  0.361  0.360  0.689  1.0
  O  O17  1  0.216  0.016  0.099  1.0
  O  O18  1  0.099  0.629  0.422  1.0
  O  O19  1  0.018  0.213  0.591  1.0
[/CIF]
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