The compound described by Li3V4FeO12 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(8), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a see-saw-like geometry to one O(2), one O(21), one O(24), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to one O(1), one O(22), one O(23), and one O(3) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(17), one O(2), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the second V site, V(2) is bonded to one O(15), one O(19), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, and  a cornercorner with one V(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the third V site, V(3) is bonded to one O(13), one O(17), one O(21), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(19), and one O(23) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(2)O4 tetrahedra, and  a cornercorner with one V(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the fifth V site, V(5) is bonded to one O(1), one O(13), one O(18), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the sixth V site, V(6) is bonded to one O(16), one O(20), one O(4), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, and  a cornercorner with one V(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the seventh V site, V(7) is bonded to one O(10), one O(14), one O(18), and one O(22) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the eighth V site, V(8) is bonded to one O(12), one O(15), one O(20), and one O(24) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(2)O4 tetrahedra, and  a cornercorner with one V(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(22), one O(24), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(21), one O(23), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. There are twenty-four 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 Li(6), one V(5), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one V(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(5), one V(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one V(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(7), and one Fe(2) atom to form distorted corner-sharing OLi2VFe tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one V(4), and one Fe(1) atom to form distorted corner-sharing OLi2VFe tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(8), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(7) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one V(5) and one V(7) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(5), one V(3), and one Fe(2) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(6), one V(7), and one Fe(1) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(6), one V(4), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(5), one V(8), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   6.983
_cell_length_c   6.989
_cell_angle_alpha   83.444
_cell_angle_beta   73.898
_cell_angle_gamma   73.873
_symmetry_Int_Tables_number   1
_cell_volume   260.690
_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
  Fe  Fe0  1  0.250  0.916  0.084  1.0
  Li  Li1  1  0.750  0.104  0.896  1.0
  Li  Li2  1  0.250  0.243  0.757  1.0
  Li  Li3  1  0.749  0.769  0.231  1.0
  O  O4  1  0.645  0.782  0.983  1.0
  O  O5  1  0.855  0.017  0.219  1.0
  O  O6  1  0.827  0.373  0.898  1.0
  O  O7  1  0.673  0.102  0.627  1.0
  O  O8  1  0.162  0.982  0.793  1.0
  O  O9  1  0.338  0.206  0.018  1.0
  O  O10  1  0.564  0.639  0.645  1.0
  O  O11  1  0.936  0.355  0.361  1.0
  O  O12  1  0.067  0.637  0.652  1.0
  O  O13  1  0.433  0.348  0.364  1.0
  O  O14  1  0.340  0.888  0.365  1.0
  O  O15  1  0.160  0.635  0.113  1.0
  V  V16  1  0.772  0.608  0.800  1.0
  V  V17  1  0.728  0.200  0.392  1.0
  V  V18  1  0.271  0.806  0.609  1.0
  V  V19  1  0.229  0.390  0.194  1.0
[/CIF]
.
The compound described by Li3V4FeO12 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(8), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a see-saw-like geometry to one O(2), one O(21), one O(24), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to one O(1), one O(22), one O(23), and one O(3) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(17), one O(2), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the second V site, V(2) is bonded to one O(15), one O(19), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, and  a cornercorner with one V(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the third V site, V(3) is bonded to one O(13), one O(17), one O(21), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(19), and one O(23) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(2)O4 tetrahedra, and  a cornercorner with one V(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the fifth V site, V(5) is bonded to one O(1), one O(13), one O(18), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the sixth V site, V(6) is bonded to one O(16), one O(20), one O(4), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, and  a cornercorner with one V(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the seventh V site, V(7) is bonded to one O(10), one O(14), one O(18), and one O(22) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the eighth V site, V(8) is bonded to one O(12), one O(15), one O(20), and one O(24) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one V(2)O4 tetrahedra, and  a cornercorner with one V(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(22), one O(24), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(21), one O(23), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra,  a cornercorner with one V(8)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. There are twenty-four 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 Li(6), one V(5), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one V(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(5), one V(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one V(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(7), and one Fe(2) atom to form distorted corner-sharing OLi2VFe tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one V(4), and one Fe(1) atom to form distorted corner-sharing OLi2VFe tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(8), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(7) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one V(5) and one V(7) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(5), one V(3), and one Fe(2) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(6), one V(7), and one Fe(1) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(6), one V(4), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(5), one V(8), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   6.983
_cell_length_c   6.989
_cell_angle_alpha   83.444
_cell_angle_beta   73.898
_cell_angle_gamma   73.873
_symmetry_Int_Tables_number   1
_cell_volume   260.690
_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
  Fe  Fe0  1  0.250  0.916  0.084  1.0
  Li  Li1  1  0.750  0.104  0.896  1.0
  Li  Li2  1  0.250  0.243  0.757  1.0
  Li  Li3  1  0.749  0.769  0.231  1.0
  O  O4  1  0.645  0.782  0.983  1.0
  O  O5  1  0.855  0.017  0.219  1.0
  O  O6  1  0.827  0.373  0.898  1.0
  O  O7  1  0.673  0.102  0.627  1.0
  O  O8  1  0.162  0.982  0.793  1.0
  O  O9  1  0.338  0.206  0.018  1.0
  O  O10  1  0.564  0.639  0.645  1.0
  O  O11  1  0.936  0.355  0.361  1.0
  O  O12  1  0.067  0.637  0.652  1.0
  O  O13  1  0.433  0.348  0.364  1.0
  O  O14  1  0.340  0.888  0.365  1.0
  O  O15  1  0.160  0.635  0.113  1.0
  V  V16  1  0.772  0.608  0.800  1.0
  V  V17  1  0.728  0.200  0.392  1.0
  V  V18  1  0.271  0.806  0.609  1.0
  V  V19  1  0.229  0.390  0.194  1.0
[/CIF]
.