The material described by Li4V3FeO8 is beta Sn-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one V(2), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(5)Li3V3 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, and edges with two equivalent O(8)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, and edges with two equivalent O(8)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one V(2), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.985
_cell_length_c   5.996
_cell_angle_alpha   119.817
_cell_angle_beta   90.221
_cell_angle_gamma   119.841
_symmetry_Int_Tables_number   1
_cell_volume   152.338
_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  0.002  0.994  0.501  1.0
  Li  Li1  1  0.499  0.499  0.500  1.0
  Li  Li2  1  0.995  0.493  0.501  1.0
  Li  Li3  1  0.501  0.997  0.500  1.0
  V  V4  1  0.500  0.498  0.000  1.0
  V  V5  1  0.500  0.998  0.000  1.0
  V  V6  1  0.000  0.498  1.000  1.0
  Fe  Fe7  1  0.998  0.997  0.001  1.0
  O  O8  1  0.208  0.971  0.772  1.0
  O  O9  1  0.290  0.031  0.226  1.0
  O  O10  1  0.713  0.463  0.771  1.0
  O  O11  1  0.222  0.475  0.772  1.0
  O  O12  1  0.778  0.520  0.229  1.0
  O  O13  1  0.286  0.534  0.230  1.0
  O  O14  1  0.709  0.965  0.775  1.0
  O  O15  1  0.792  0.025  0.229  1.0
[/CIF]
.
The material described by Li4V3FeO8 is beta Sn-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one V(2), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(5)Li3V3 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, and edges with two equivalent O(8)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, and edges with two equivalent O(8)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one V(2), one V(3), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form distorted OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(7)Li3V2Fe octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.985
_cell_length_c   5.996
_cell_angle_alpha   119.817
_cell_angle_beta   90.221
_cell_angle_gamma   119.841
_symmetry_Int_Tables_number   1
_cell_volume   152.338
_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  0.002  0.994  0.501  1.0
  Li  Li1  1  0.499  0.499  0.500  1.0
  Li  Li2  1  0.995  0.493  0.501  1.0
  Li  Li3  1  0.501  0.997  0.500  1.0
  V  V4  1  0.500  0.498  0.000  1.0
  V  V5  1  0.500  0.998  0.000  1.0
  V  V6  1  0.000  0.498  1.000  1.0
  Fe  Fe7  1  0.998  0.997  0.001  1.0
  O  O8  1  0.208  0.971  0.772  1.0
  O  O9  1  0.290  0.031  0.226  1.0
  O  O10  1  0.713  0.463  0.771  1.0
  O  O11  1  0.222  0.475  0.772  1.0
  O  O12  1  0.778  0.520  0.229  1.0
  O  O13  1  0.286  0.534  0.230  1.0
  O  O14  1  0.709  0.965  0.775  1.0
  O  O15  1  0.792  0.025  0.229  1.0
[/CIF]
.