The material structure described by Li3V4FeO12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. 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 Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, corners with two equivalent Li(3)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and  an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-50°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 pentagonal pyramids, and edges with two equivalent Li(3)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   6.910
_cell_length_c   6.906
_cell_angle_alpha   103.676
_cell_angle_beta   72.638
_cell_angle_gamma   107.397
_symmetry_Int_Tables_number   1
_cell_volume   241.795
_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  0.750  0.091  0.092  1.0
  Li  Li1  1  0.250  0.285  0.285  1.0
  Li  Li2  1  0.750  0.729  0.729  1.0
  V  V3  1  0.733  0.180  0.624  1.0
  V  V4  1  0.767  0.623  0.180  1.0
  V  V5  1  0.201  0.386  0.841  1.0
  V  V6  1  0.299  0.841  0.385  1.0
  Fe  Fe7  1  0.250  0.929  0.929  1.0
  O  O8  1  0.635  0.015  0.804  1.0
  O  O9  1  0.866  0.804  0.015  1.0
  O  O10  1  0.672  0.027  0.397  1.0
  O  O11  1  0.828  0.397  0.027  1.0
  O  O12  1  0.170  0.206  0.004  1.0
  O  O13  1  0.330  0.004  0.206  1.0
  O  O14  1  0.560  0.366  0.687  1.0
  O  O15  1  0.941  0.687  0.366  1.0
  O  O16  1  0.066  0.294  0.593  1.0
  O  O17  1  0.434  0.593  0.295  1.0
  O  O18  1  0.315  0.651  0.889  1.0
  O  O19  1  0.185  0.889  0.651  1.0
[/CIF]
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The material structure described by Li3V4FeO12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. 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 Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, corners with two equivalent Li(3)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and  an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-50°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 pentagonal pyramids, and edges with two equivalent Li(3)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2VFe trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   6.910
_cell_length_c   6.906
_cell_angle_alpha   103.676
_cell_angle_beta   72.638
_cell_angle_gamma   107.397
_symmetry_Int_Tables_number   1
_cell_volume   241.795
_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  0.750  0.091  0.092  1.0
  Li  Li1  1  0.250  0.285  0.285  1.0
  Li  Li2  1  0.750  0.729  0.729  1.0
  V  V3  1  0.733  0.180  0.624  1.0
  V  V4  1  0.767  0.623  0.180  1.0
  V  V5  1  0.201  0.386  0.841  1.0
  V  V6  1  0.299  0.841  0.385  1.0
  Fe  Fe7  1  0.250  0.929  0.929  1.0
  O  O8  1  0.635  0.015  0.804  1.0
  O  O9  1  0.866  0.804  0.015  1.0
  O  O10  1  0.672  0.027  0.397  1.0
  O  O11  1  0.828  0.397  0.027  1.0
  O  O12  1  0.170  0.206  0.004  1.0
  O  O13  1  0.330  0.004  0.206  1.0
  O  O14  1  0.560  0.366  0.687  1.0
  O  O15  1  0.941  0.687  0.366  1.0
  O  O16  1  0.066  0.294  0.593  1.0
  O  O17  1  0.434  0.593  0.295  1.0
  O  O18  1  0.315  0.651  0.889  1.0
  O  O19  1  0.185  0.889  0.651  1.0
[/CIF]
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