The material described by Li4V5Cu3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-71°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. In the third V site, V(3) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth V site, V(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(4), one V(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(3), one Cu(1), and one Cu(2) atom to form distorted OLiVCu2 tetrahedra that share  a cornercorner with one O(11)LiV2Cu tetrahedra,  a cornercorner with one O(12)LiV2Cu tetrahedra, corners with three equivalent O(4)LiVCu2 tetrahedra, and  an edgeedge with one O(2)LiVCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one V(3), one Cu(1), and one Cu(2) atom to form corner-sharing OLiVCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(5), and one Cu(3) atom to form corner-sharing OLiV2Cu tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one V(5), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), one Cu(1), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one V(5) atom. In the eleventh O site, O(11) is bonded to one Li(1), one V(1), one V(4), and one Cu(3) atom to form distorted OLiV2Cu tetrahedra that share  a cornercorner with one O(12)LiV2Cu tetrahedra,  a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and  an edgeedge with one O(12)LiV2Cu tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one V(4), one V(5), and one Cu(3) atom to form distorted OLiV2Cu tetrahedra that share  a cornercorner with one O(11)LiV2Cu tetrahedra,  a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and  an edgeedge with one O(11)LiV2Cu tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(5), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li4V5Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.900
_cell_length_b   5.863
_cell_length_c   9.700
_cell_angle_alpha   89.987
_cell_angle_beta   87.287
_cell_angle_gamma   119.838
_symmetry_Int_Tables_number   1
_cell_volume   290.602
_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  0.320  0.660  0.912  1.0
  Li  Li1  1  0.005  0.003  0.991  1.0
  Li  Li2  1  0.002  0.001  0.482  1.0
  Li  Li3  1  0.680  0.340  0.413  1.0
  V  V4  1  0.799  0.651  0.725  1.0
  V  V5  1  0.282  0.641  0.489  1.0
  V  V6  1  0.636  0.818  0.242  1.0
  V  V7  1  0.678  0.339  1.000  1.0
  V  V8  1  0.801  0.149  0.724  1.0
  Cu  Cu9  1  0.164  0.827  0.198  1.0
  Cu  Cu10  1  0.164  0.337  0.198  1.0
  Cu  Cu11  1  0.340  0.169  0.705  1.0
  O  O12  1  0.161  0.817  0.585  1.0
  O  O13  1  0.054  0.527  0.358  1.0
  O  O14  1  0.373  0.687  0.116  1.0
  O  O15  1  0.981  0.990  0.285  1.0
  O  O16  1  0.001  1.000  0.800  1.0
  O  O17  1  0.159  0.343  0.586  1.0
  O  O18  1  0.517  0.975  0.356  1.0
  O  O19  1  0.516  0.542  0.356  1.0
  O  O20  1  0.352  0.176  0.074  1.0
  O  O21  1  0.679  0.839  0.606  1.0
  O  O22  1  0.533  0.503  0.848  1.0
  O  O23  1  0.534  0.031  0.847  1.0
  O  O24  1  0.685  0.343  0.609  1.0
  O  O25  1  0.813  0.645  0.084  1.0
  O  O26  1  0.958  0.479  0.837  1.0
  O  O27  1  0.814  0.169  0.084  1.0
[/CIF]
.
The material described by Li4V5Cu3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-71°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. In the third V site, V(3) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth V site, V(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(4), one V(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(3), one Cu(1), and one Cu(2) atom to form distorted OLiVCu2 tetrahedra that share  a cornercorner with one O(11)LiV2Cu tetrahedra,  a cornercorner with one O(12)LiV2Cu tetrahedra, corners with three equivalent O(4)LiVCu2 tetrahedra, and  an edgeedge with one O(2)LiVCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one V(3), one Cu(1), and one Cu(2) atom to form corner-sharing OLiVCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(5), and one Cu(3) atom to form corner-sharing OLiV2Cu tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one V(5), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), one Cu(1), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one V(5) atom. In the eleventh O site, O(11) is bonded to one Li(1), one V(1), one V(4), and one Cu(3) atom to form distorted OLiV2Cu tetrahedra that share  a cornercorner with one O(12)LiV2Cu tetrahedra,  a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and  an edgeedge with one O(12)LiV2Cu tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one V(4), one V(5), and one Cu(3) atom to form distorted OLiV2Cu tetrahedra that share  a cornercorner with one O(11)LiV2Cu tetrahedra,  a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and  an edgeedge with one O(11)LiV2Cu tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(5), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li4V5Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.900
_cell_length_b   5.863
_cell_length_c   9.700
_cell_angle_alpha   89.987
_cell_angle_beta   87.287
_cell_angle_gamma   119.838
_symmetry_Int_Tables_number   1
_cell_volume   290.602
_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  0.320  0.660  0.912  1.0
  Li  Li1  1  0.005  0.003  0.991  1.0
  Li  Li2  1  0.002  0.001  0.482  1.0
  Li  Li3  1  0.680  0.340  0.413  1.0
  V  V4  1  0.799  0.651  0.725  1.0
  V  V5  1  0.282  0.641  0.489  1.0
  V  V6  1  0.636  0.818  0.242  1.0
  V  V7  1  0.678  0.339  1.000  1.0
  V  V8  1  0.801  0.149  0.724  1.0
  Cu  Cu9  1  0.164  0.827  0.198  1.0
  Cu  Cu10  1  0.164  0.337  0.198  1.0
  Cu  Cu11  1  0.340  0.169  0.705  1.0
  O  O12  1  0.161  0.817  0.585  1.0
  O  O13  1  0.054  0.527  0.358  1.0
  O  O14  1  0.373  0.687  0.116  1.0
  O  O15  1  0.981  0.990  0.285  1.0
  O  O16  1  0.001  1.000  0.800  1.0
  O  O17  1  0.159  0.343  0.586  1.0
  O  O18  1  0.517  0.975  0.356  1.0
  O  O19  1  0.516  0.542  0.356  1.0
  O  O20  1  0.352  0.176  0.074  1.0
  O  O21  1  0.679  0.839  0.606  1.0
  O  O22  1  0.533  0.503  0.848  1.0
  O  O23  1  0.534  0.031  0.847  1.0
  O  O24  1  0.685  0.343  0.609  1.0
  O  O25  1  0.813  0.645  0.084  1.0
  O  O26  1  0.958  0.479  0.837  1.0
  O  O27  1  0.814  0.169  0.084  1.0
[/CIF]
.