The crystal structure described by Li2V4CrCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), 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 Cr(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-66°. 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 Cr(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 38-65°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 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. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted 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 Cr(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(2), one V(1), one Cr(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 V(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Cr(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted 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(2), one V(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li2V4CrCuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.874
_cell_length_b   6.874
_cell_length_c   5.813
_cell_angle_alpha   74.277
_cell_angle_beta   74.277
_cell_angle_gamma   82.582
_symmetry_Int_Tables_number   1
_cell_volume   254.074
_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  0.765  0.235  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.805  0.606  0.517  1.0
  V  V3  1  0.609  0.800  0.012  1.0
  V  V4  1  0.394  0.195  0.483  1.0
  V  V5  1  0.200  0.391  0.988  1.0
  Cr  Cr6  1  0.917  0.083  0.500  1.0
  Cu  Cu7  1  0.098  0.902  0.000  1.0
  O  O8  1  0.977  0.804  0.417  1.0
  O  O9  1  0.900  0.354  0.581  1.0
  O  O10  1  0.792  0.983  0.876  1.0
  O  O11  1  0.631  0.658  0.308  1.0
  O  O12  1  0.646  0.100  0.419  1.0
  O  O13  1  0.635  0.633  0.819  1.0
  O  O14  1  0.342  0.369  0.692  1.0
  O  O15  1  0.370  0.910  0.063  1.0
  O  O16  1  0.367  0.365  0.181  1.0
  O  O17  1  0.196  0.023  0.583  1.0
  O  O18  1  0.090  0.630  0.937  1.0
  O  O19  1  0.017  0.208  0.124  1.0
[/CIF]
.
The crystal structure described by Li2V4CrCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), 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 Cr(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-66°. 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 Cr(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 38-65°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 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. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted 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 Cr(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(2), one V(1), one Cr(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 V(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Cr(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted 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(2), one V(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li2V4CrCuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.874
_cell_length_b   6.874
_cell_length_c   5.813
_cell_angle_alpha   74.277
_cell_angle_beta   74.277
_cell_angle_gamma   82.582
_symmetry_Int_Tables_number   1
_cell_volume   254.074
_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  0.765  0.235  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.805  0.606  0.517  1.0
  V  V3  1  0.609  0.800  0.012  1.0
  V  V4  1  0.394  0.195  0.483  1.0
  V  V5  1  0.200  0.391  0.988  1.0
  Cr  Cr6  1  0.917  0.083  0.500  1.0
  Cu  Cu7  1  0.098  0.902  0.000  1.0
  O  O8  1  0.977  0.804  0.417  1.0
  O  O9  1  0.900  0.354  0.581  1.0
  O  O10  1  0.792  0.983  0.876  1.0
  O  O11  1  0.631  0.658  0.308  1.0
  O  O12  1  0.646  0.100  0.419  1.0
  O  O13  1  0.635  0.633  0.819  1.0
  O  O14  1  0.342  0.369  0.692  1.0
  O  O15  1  0.370  0.910  0.063  1.0
  O  O16  1  0.367  0.365  0.181  1.0
  O  O17  1  0.196  0.023  0.583  1.0
  O  O18  1  0.090  0.630  0.937  1.0
  O  O19  1  0.017  0.208  0.124  1.0
[/CIF]
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