The material described by Li3V4FeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 pentagonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent V(4)O6 octahedra,  a cornercorner with one Li(2)O6 pentagonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-62°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 pentagonal pyramids, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. Fe(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(4), and one Fe(1) atom to form distorted corner-sharing OLiV2Fe trigonal pyramids. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.354
_cell_length_c   7.408
_cell_angle_alpha   95.396
_cell_angle_beta   90.557
_cell_angle_gamma   90.222
_symmetry_Int_Tables_number   1
_cell_volume   199.093
_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  0.505  0.071  0.212  1.0
  Li  Li1  1  0.004  0.571  0.213  1.0
  Li  Li2  1  0.498  0.069  0.713  1.0
  V  V3  1  0.007  0.011  0.996  1.0
  V  V4  1  0.489  0.490  0.498  1.0
  V  V5  1  0.997  0.994  0.483  1.0
  V  V6  1  0.510  0.505  0.010  1.0
  Fe  Fe7  1  0.999  0.581  0.712  1.0
  O  O8  1  0.290  0.782  0.589  1.0
  O  O9  1  0.125  0.965  0.265  1.0
  O  O10  1  0.309  0.155  0.960  1.0
  O  O11  1  0.182  0.280  0.589  1.0
  O  O12  1  0.811  0.268  0.077  1.0
  O  O13  1  0.384  0.462  0.268  1.0
  O  O14  1  0.635  0.459  0.757  1.0
  O  O15  1  0.168  0.653  0.953  1.0
  O  O16  1  0.828  0.664  0.468  1.0
  O  O17  1  0.690  0.774  0.082  1.0
  O  O18  1  0.873  0.957  0.774  1.0
  O  O19  1  0.696  0.148  0.454  1.0
[/CIF]
.
The material described by Li3V4FeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 pentagonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent V(4)O6 octahedra,  a cornercorner with one Li(2)O6 pentagonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-62°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 pentagonal pyramids, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. Fe(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(4), and one Fe(1) atom to form distorted corner-sharing OLiV2Fe trigonal pyramids. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.354
_cell_length_c   7.408
_cell_angle_alpha   95.396
_cell_angle_beta   90.557
_cell_angle_gamma   90.222
_symmetry_Int_Tables_number   1
_cell_volume   199.093
_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  0.505  0.071  0.212  1.0
  Li  Li1  1  0.004  0.571  0.213  1.0
  Li  Li2  1  0.498  0.069  0.713  1.0
  V  V3  1  0.007  0.011  0.996  1.0
  V  V4  1  0.489  0.490  0.498  1.0
  V  V5  1  0.997  0.994  0.483  1.0
  V  V6  1  0.510  0.505  0.010  1.0
  Fe  Fe7  1  0.999  0.581  0.712  1.0
  O  O8  1  0.290  0.782  0.589  1.0
  O  O9  1  0.125  0.965  0.265  1.0
  O  O10  1  0.309  0.155  0.960  1.0
  O  O11  1  0.182  0.280  0.589  1.0
  O  O12  1  0.811  0.268  0.077  1.0
  O  O13  1  0.384  0.462  0.268  1.0
  O  O14  1  0.635  0.459  0.757  1.0
  O  O15  1  0.168  0.653  0.953  1.0
  O  O16  1  0.828  0.664  0.468  1.0
  O  O17  1  0.690  0.774  0.082  1.0
  O  O18  1  0.873  0.957  0.774  1.0
  O  O19  1  0.696  0.148  0.454  1.0
[/CIF]
.