The compound described by Li3V6Fe4(CuO12)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted water-like geometry to one O(1), one O(11), one O(2), one O(3), and one O(5) atom. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(6), and one O(9) atom. In the third V site, V(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), one O(3), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(10) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(5) atom. Cu(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and one V(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one V(3) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one V(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li3V6Fe4(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.198
_cell_length_b   9.978
_cell_length_c   6.770
_cell_angle_alpha   104.284
_cell_angle_beta   103.083
_cell_angle_gamma   106.698
_symmetry_Int_Tables_number   1
_cell_volume   486.967
_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  0.100  0.395  0.057  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.900  0.605  0.943  1.0
  V  V3  1  0.766  0.222  0.162  1.0
  V  V4  1  0.380  0.408  0.232  1.0
  V  V5  1  0.160  0.878  0.389  1.0
  V  V6  1  0.840  0.122  0.611  1.0
  V  V7  1  0.620  0.592  0.768  1.0
  V  V8  1  0.234  0.778  0.838  1.0
  Fe  Fe9  1  0.489  0.955  0.296  1.0
  Fe  Fe10  1  0.893  0.622  0.550  1.0
  Fe  Fe11  1  0.107  0.378  0.450  1.0
  Fe  Fe12  1  0.511  0.045  0.704  1.0
  Cu  Cu13  1  0.702  0.717  0.214  1.0
  Cu  Cu14  1  0.298  0.283  0.786  1.0
  O  O15  1  0.320  0.813  0.058  1.0
  O  O16  1  0.954  0.232  0.192  1.0
  O  O17  1  0.665  0.005  0.215  1.0
  O  O18  1  0.260  0.309  0.008  1.0
  O  O19  1  0.767  0.476  0.280  1.0
  O  O20  1  0.512  0.661  0.275  1.0
  O  O21  1  0.065  0.805  0.165  1.0
  O  O22  1  0.854  0.880  0.501  1.0
  O  O23  1  0.468  0.232  0.287  1.0
  O  O24  1  0.352  0.918  0.438  1.0
  O  O25  1  0.923  0.328  0.530  1.0
  O  O26  1  0.252  0.436  0.337  1.0
  O  O27  1  0.748  0.564  0.663  1.0
  O  O28  1  0.077  0.672  0.470  1.0
  O  O29  1  0.648  0.082  0.562  1.0
  O  O30  1  0.532  0.768  0.713  1.0
  O  O31  1  0.146  0.120  0.499  1.0
  O  O32  1  0.935  0.195  0.835  1.0
  O  O33  1  0.488  0.339  0.725  1.0
  O  O34  1  0.233  0.524  0.720  1.0
  O  O35  1  0.740  0.691  0.992  1.0
  O  O36  1  0.335  0.995  0.785  1.0
  O  O37  1  0.046  0.768  0.808  1.0
  O  O38  1  0.680  0.187  0.942  1.0
[/CIF]
.
The compound described by Li3V6Fe4(CuO12)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted water-like geometry to one O(1), one O(11), one O(2), one O(3), and one O(5) atom. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(6), and one O(9) atom. In the third V site, V(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), one O(3), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(10) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(5) atom. Cu(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and one V(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one V(3) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one V(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li3V6Fe4(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.198
_cell_length_b   9.978
_cell_length_c   6.770
_cell_angle_alpha   104.284
_cell_angle_beta   103.083
_cell_angle_gamma   106.698
_symmetry_Int_Tables_number   1
_cell_volume   486.967
_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  0.100  0.395  0.057  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.900  0.605  0.943  1.0
  V  V3  1  0.766  0.222  0.162  1.0
  V  V4  1  0.380  0.408  0.232  1.0
  V  V5  1  0.160  0.878  0.389  1.0
  V  V6  1  0.840  0.122  0.611  1.0
  V  V7  1  0.620  0.592  0.768  1.0
  V  V8  1  0.234  0.778  0.838  1.0
  Fe  Fe9  1  0.489  0.955  0.296  1.0
  Fe  Fe10  1  0.893  0.622  0.550  1.0
  Fe  Fe11  1  0.107  0.378  0.450  1.0
  Fe  Fe12  1  0.511  0.045  0.704  1.0
  Cu  Cu13  1  0.702  0.717  0.214  1.0
  Cu  Cu14  1  0.298  0.283  0.786  1.0
  O  O15  1  0.320  0.813  0.058  1.0
  O  O16  1  0.954  0.232  0.192  1.0
  O  O17  1  0.665  0.005  0.215  1.0
  O  O18  1  0.260  0.309  0.008  1.0
  O  O19  1  0.767  0.476  0.280  1.0
  O  O20  1  0.512  0.661  0.275  1.0
  O  O21  1  0.065  0.805  0.165  1.0
  O  O22  1  0.854  0.880  0.501  1.0
  O  O23  1  0.468  0.232  0.287  1.0
  O  O24  1  0.352  0.918  0.438  1.0
  O  O25  1  0.923  0.328  0.530  1.0
  O  O26  1  0.252  0.436  0.337  1.0
  O  O27  1  0.748  0.564  0.663  1.0
  O  O28  1  0.077  0.672  0.470  1.0
  O  O29  1  0.648  0.082  0.562  1.0
  O  O30  1  0.532  0.768  0.713  1.0
  O  O31  1  0.146  0.120  0.499  1.0
  O  O32  1  0.935  0.195  0.835  1.0
  O  O33  1  0.488  0.339  0.725  1.0
  O  O34  1  0.233  0.524  0.720  1.0
  O  O35  1  0.740  0.691  0.992  1.0
  O  O36  1  0.335  0.995  0.785  1.0
  O  O37  1  0.046  0.768  0.808  1.0
  O  O38  1  0.680  0.187  0.942  1.0
[/CIF]
.