The crystal structure described by Li4V3Sb5O16 is Hausmannite-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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Sb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Sb(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Sb(4)O6 octahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Sb(4)O6 octahedra. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form SbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(6), one O(7), and one O(8) atom. In the third Sb site, Sb(3) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted SbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Sb site, Sb(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(2), one Sb(2), and one Sb(4) atom to form distorted OLiVSb2 trigonal pyramids that share  a cornercorner with one O(12)LiVSb2 tetrahedra,  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  an edgeedge with one O(5)LiV2Sb tetrahedra, and  an edgeedge with one O(10)LiV2Sb trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Sb(1), and one Sb(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Sb(1), and one Sb(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one Sb(1), and one Sb(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one Sb(4) atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent O(12)LiVSb2 tetrahedra,  an edgeedge with one O(10)LiV2Sb trigonal pyramid, and  an edgeedge with one O(1)LiVSb2 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Sb(2), and one Sb(4) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one Sb(1), and one Sb(2) atom to form distorted OLiVSb2 tetrahedra that share  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  a cornercorner with one O(1)LiVSb2 trigonal pyramid, and  an edgeedge with one O(8)LiVSb2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(1), one Sb(2), and one Sb(3) atom to form distorted OLiVSb2 tetrahedra that share  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  a cornercorner with one O(1)LiVSb2 trigonal pyramid, and  an edgeedge with one O(7)LiVSb2 tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Sb(1), one Sb(3), and one Sb(5) atom. In the tenth O site, O(10) is bonded to one Li(3), one V(2), one V(3), and one Sb(2) atom to form distorted OLiV2Sb trigonal pyramids that share  a cornercorner with one O(12)LiVSb2 tetrahedra,  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(1)LiVSb2 trigonal pyramid,  an edgeedge with one O(5)LiV2Sb tetrahedra, and  an edgeedge with one O(1)LiVSb2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Sb(4), and one Sb(5) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(3), one Sb(4), and one Sb(5) atom to form OLiVSb2 tetrahedra that share corners with two equivalent O(5)LiV2Sb tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid, and  a cornercorner with one O(1)LiVSb2 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Sb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one V(1), one Sb(1), and one Sb(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one Sb(5) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Sb(3), and one Sb(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.216
_cell_length_b   6.510
_cell_length_c   10.386
_cell_angle_alpha   88.650
_cell_angle_beta   89.957
_cell_angle_gamma   120.884
_symmetry_Int_Tables_number   1
_cell_volume   360.536
_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  0.326  0.661  0.878  1.0
  Li  Li1  1  0.984  0.983  0.993  1.0
  Li  Li2  1  1.000  0.991  0.501  1.0
  Li  Li3  1  0.661  0.348  0.404  1.0
  V  V4  1  0.667  0.840  0.221  1.0
  V  V5  1  0.837  0.663  0.718  1.0
  V  V6  1  0.839  0.180  0.713  1.0
  Sb  Sb7  1  0.160  0.829  0.216  1.0
  Sb  Sb8  1  0.365  0.675  0.506  1.0
  Sb  Sb9  1  0.180  0.354  0.217  1.0
  Sb  Sb10  1  0.336  0.175  0.717  1.0
  Sb  Sb11  1  0.665  0.296  0.993  1.0
  O  O12  1  0.163  0.873  0.618  1.0
  O  O13  1  0.004  0.506  0.314  1.0
  O  O14  1  0.327  0.685  0.110  1.0
  O  O15  1  0.003  0.973  0.323  1.0
  O  O16  1  0.003  0.010  0.814  1.0
  O  O17  1  0.164  0.303  0.599  1.0
  O  O18  1  0.478  0.971  0.321  1.0
  O  O19  1  0.510  0.562  0.358  1.0
  O  O20  1  0.311  0.098  0.080  1.0
  O  O21  1  0.694  0.850  0.609  1.0
  O  O22  1  0.505  0.478  0.817  1.0
  O  O23  1  0.519  0.045  0.833  1.0
  O  O24  1  0.659  0.331  0.610  1.0
  O  O25  1  0.839  0.709  0.120  1.0
  O  O26  1  0.977  0.481  0.809  1.0
  O  O27  1  0.827  0.131  0.096  1.0
[/CIF]
.
The crystal structure described by Li4V3Sb5O16 is Hausmannite-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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Sb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Sb(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Sb(4)O6 octahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Sb(4)O6 octahedra. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form SbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(6), one O(7), and one O(8) atom. In the third Sb site, Sb(3) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted SbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Sb site, Sb(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(2), one Sb(2), and one Sb(4) atom to form distorted OLiVSb2 trigonal pyramids that share  a cornercorner with one O(12)LiVSb2 tetrahedra,  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  an edgeedge with one O(5)LiV2Sb tetrahedra, and  an edgeedge with one O(10)LiV2Sb trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Sb(1), and one Sb(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Sb(1), and one Sb(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one Sb(1), and one Sb(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one Sb(4) atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent O(12)LiVSb2 tetrahedra,  an edgeedge with one O(10)LiV2Sb trigonal pyramid, and  an edgeedge with one O(1)LiVSb2 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Sb(2), and one Sb(4) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one Sb(1), and one Sb(2) atom to form distorted OLiVSb2 tetrahedra that share  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  a cornercorner with one O(1)LiVSb2 trigonal pyramid, and  an edgeedge with one O(8)LiVSb2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(1), one Sb(2), and one Sb(3) atom to form distorted OLiVSb2 tetrahedra that share  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid,  a cornercorner with one O(1)LiVSb2 trigonal pyramid, and  an edgeedge with one O(7)LiVSb2 tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Sb(1), one Sb(3), and one Sb(5) atom. In the tenth O site, O(10) is bonded to one Li(3), one V(2), one V(3), and one Sb(2) atom to form distorted OLiV2Sb trigonal pyramids that share  a cornercorner with one O(12)LiVSb2 tetrahedra,  a cornercorner with one O(7)LiVSb2 tetrahedra,  a cornercorner with one O(8)LiVSb2 tetrahedra,  a cornercorner with one O(1)LiVSb2 trigonal pyramid,  an edgeedge with one O(5)LiV2Sb tetrahedra, and  an edgeedge with one O(1)LiVSb2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Sb(4), and one Sb(5) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(3), one Sb(4), and one Sb(5) atom to form OLiVSb2 tetrahedra that share corners with two equivalent O(5)LiV2Sb tetrahedra,  a cornercorner with one O(10)LiV2Sb trigonal pyramid, and  a cornercorner with one O(1)LiVSb2 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Sb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one V(1), one Sb(1), and one Sb(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one Sb(5) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Sb(3), and one Sb(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.216
_cell_length_b   6.510
_cell_length_c   10.386
_cell_angle_alpha   88.650
_cell_angle_beta   89.957
_cell_angle_gamma   120.884
_symmetry_Int_Tables_number   1
_cell_volume   360.536
_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  0.326  0.661  0.878  1.0
  Li  Li1  1  0.984  0.983  0.993  1.0
  Li  Li2  1  1.000  0.991  0.501  1.0
  Li  Li3  1  0.661  0.348  0.404  1.0
  V  V4  1  0.667  0.840  0.221  1.0
  V  V5  1  0.837  0.663  0.718  1.0
  V  V6  1  0.839  0.180  0.713  1.0
  Sb  Sb7  1  0.160  0.829  0.216  1.0
  Sb  Sb8  1  0.365  0.675  0.506  1.0
  Sb  Sb9  1  0.180  0.354  0.217  1.0
  Sb  Sb10  1  0.336  0.175  0.717  1.0
  Sb  Sb11  1  0.665  0.296  0.993  1.0
  O  O12  1  0.163  0.873  0.618  1.0
  O  O13  1  0.004  0.506  0.314  1.0
  O  O14  1  0.327  0.685  0.110  1.0
  O  O15  1  0.003  0.973  0.323  1.0
  O  O16  1  0.003  0.010  0.814  1.0
  O  O17  1  0.164  0.303  0.599  1.0
  O  O18  1  0.478  0.971  0.321  1.0
  O  O19  1  0.510  0.562  0.358  1.0
  O  O20  1  0.311  0.098  0.080  1.0
  O  O21  1  0.694  0.850  0.609  1.0
  O  O22  1  0.505  0.478  0.817  1.0
  O  O23  1  0.519  0.045  0.833  1.0
  O  O24  1  0.659  0.331  0.610  1.0
  O  O25  1  0.839  0.709  0.120  1.0
  O  O26  1  0.977  0.481  0.809  1.0
  O  O27  1  0.827  0.131  0.096  1.0
[/CIF]
.