The crystal structure described by Li3V4FeO12 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(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(12), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(8) atom. There are four 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(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-67°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-62°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-63°. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one V(3), and one Fe(1) atom to form distorted corner-sharing OLi2VFe trigonal pyramids. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one V(4), and one Fe(1) atom to form distorted corner-sharing OLi2VFe trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   6.894
_cell_length_c   5.888
_cell_angle_alpha   73.602
_cell_angle_beta   105.301
_cell_angle_gamma   98.502
_symmetry_Int_Tables_number   1
_cell_volume   259.061
_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  0.098  0.092  0.759  1.0
  Li  Li1  1  0.223  0.284  0.177  1.0
  Li  Li2  1  0.743  0.774  0.700  1.0
  V  V3  1  0.203  0.617  0.772  1.0
  V  V4  1  0.390  0.814  0.262  1.0
  V  V5  1  0.616  0.190  0.742  1.0
  V  V6  1  0.799  0.381  0.235  1.0
  Fe  Fe7  1  0.924  0.913  0.256  1.0
  O  O8  1  0.020  0.789  0.653  1.0
  O  O9  1  0.096  0.375  0.806  1.0
  O  O10  1  0.200  0.987  0.166  1.0
  O  O11  1  0.372  0.660  0.580  1.0
  O  O12  1  0.385  0.075  0.731  1.0
  O  O13  1  0.328  0.615  0.080  1.0
  O  O14  1  0.657  0.362  0.937  1.0
  O  O15  1  0.647  0.891  0.325  1.0
  O  O16  1  0.629  0.331  0.436  1.0
  O  O17  1  0.786  0.010  0.853  1.0
  O  O18  1  0.898  0.622  0.194  1.0
  O  O19  1  0.985  0.219  0.335  1.0
[/CIF]
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The crystal structure described by Li3V4FeO12 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(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(12), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(8) atom. There are four 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(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-67°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-62°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-63°. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one V(3), and one Fe(1) atom to form distorted corner-sharing OLi2VFe trigonal pyramids. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one V(4), and one Fe(1) atom to form distorted corner-sharing OLi2VFe trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   6.894
_cell_length_c   5.888
_cell_angle_alpha   73.602
_cell_angle_beta   105.301
_cell_angle_gamma   98.502
_symmetry_Int_Tables_number   1
_cell_volume   259.061
_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  0.098  0.092  0.759  1.0
  Li  Li1  1  0.223  0.284  0.177  1.0
  Li  Li2  1  0.743  0.774  0.700  1.0
  V  V3  1  0.203  0.617  0.772  1.0
  V  V4  1  0.390  0.814  0.262  1.0
  V  V5  1  0.616  0.190  0.742  1.0
  V  V6  1  0.799  0.381  0.235  1.0
  Fe  Fe7  1  0.924  0.913  0.256  1.0
  O  O8  1  0.020  0.789  0.653  1.0
  O  O9  1  0.096  0.375  0.806  1.0
  O  O10  1  0.200  0.987  0.166  1.0
  O  O11  1  0.372  0.660  0.580  1.0
  O  O12  1  0.385  0.075  0.731  1.0
  O  O13  1  0.328  0.615  0.080  1.0
  O  O14  1  0.657  0.362  0.937  1.0
  O  O15  1  0.647  0.891  0.325  1.0
  O  O16  1  0.629  0.331  0.436  1.0
  O  O17  1  0.786  0.010  0.853  1.0
  O  O18  1  0.898  0.622  0.194  1.0
  O  O19  1  0.985  0.219  0.335  1.0
[/CIF]
.