The crystal structure described by Li4Ni3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, corners with three equivalent Sb(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Sb(3)O6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the third Sb site, Sb(3) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. In the fourth Sb site, Sb(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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(3), one Ni(2), one Sb(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Sb(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one Sb(3) atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ni(1), one Sb(1), and one Sb(2) atom to form distorted OLiNiSb2 tetrahedra that share  a cornercorner with one O(6)LiNiSb2 tetrahedra,  a cornercorner with one O(10)LiNi2Sb trigonal pyramid, and  an edgeedge with one O(6)LiNiSb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Sb(4), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ni(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(2), one Sb(3), and one Sb(4) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Ni(2), and one Sb(3) atom to form distorted OLiNi2Sb trigonal pyramids that share corners with two equivalent O(6)LiNiSb2 tetrahedra and corners with three equivalent O(5)LiNi2Sb tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Sb(1), and one Sb(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Sb(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ni3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.169
_cell_length_c   10.225
_cell_angle_alpha   89.748
_cell_angle_beta   89.748
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   337.618
_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  0.664  0.664  0.113  1.0
  Li  Li1  1  0.991  0.991  0.014  1.0
  Li  Li2  1  0.994  0.994  0.497  1.0
  Li  Li3  1  0.324  0.324  0.596  1.0
  Ni  Ni4  1  0.831  0.831  0.785  1.0
  Ni  Ni5  1  0.171  0.665  0.286  1.0
  Ni  Ni6  1  0.665  0.171  0.286  1.0
  Sb  Sb7  1  0.335  0.831  0.784  1.0
  Sb  Sb8  1  0.678  0.678  0.489  1.0
  Sb  Sb9  1  0.831  0.335  0.784  1.0
  Sb  Sb10  1  0.171  0.171  0.283  1.0
  Sb  Sb11  1  0.349  0.349  0.028  1.0
  O  O12  1  0.318  0.855  0.396  1.0
  O  O13  1  0.504  0.504  0.681  1.0
  O  O14  1  0.661  0.661  0.892  1.0
  O  O15  1  0.002  0.002  0.681  1.0
  O  O16  1  0.007  0.007  0.192  1.0
  O  O17  1  0.855  0.318  0.396  1.0
  O  O18  1  0.501  0.968  0.673  1.0
  O  O19  1  0.968  0.501  0.673  1.0
  O  O20  1  0.151  0.151  0.893  1.0
  O  O21  1  0.842  0.842  0.399  1.0
  O  O22  1  0.034  0.476  0.162  1.0
  O  O23  1  0.476  0.034  0.162  1.0
  O  O24  1  0.326  0.326  0.390  1.0
  O  O25  1  0.164  0.698  0.898  1.0
  O  O26  1  0.486  0.486  0.160  1.0
  O  O27  1  0.698  0.164  0.898  1.0
[/CIF]
.
The crystal structure described by Li4Ni3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, corners with three equivalent Sb(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Sb(3)O6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the third Sb site, Sb(3) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. In the fourth Sb site, Sb(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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(3), one Ni(2), one Sb(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Sb(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one Sb(3) atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ni(1), one Sb(1), and one Sb(2) atom to form distorted OLiNiSb2 tetrahedra that share  a cornercorner with one O(6)LiNiSb2 tetrahedra,  a cornercorner with one O(10)LiNi2Sb trigonal pyramid, and  an edgeedge with one O(6)LiNiSb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Sb(4), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ni(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(2), one Sb(3), and one Sb(4) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Ni(2), and one Sb(3) atom to form distorted OLiNi2Sb trigonal pyramids that share corners with two equivalent O(6)LiNiSb2 tetrahedra and corners with three equivalent O(5)LiNi2Sb tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Sb(1), and one Sb(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Sb(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ni3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.169
_cell_length_c   10.225
_cell_angle_alpha   89.748
_cell_angle_beta   89.748
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   337.618
_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  0.664  0.664  0.113  1.0
  Li  Li1  1  0.991  0.991  0.014  1.0
  Li  Li2  1  0.994  0.994  0.497  1.0
  Li  Li3  1  0.324  0.324  0.596  1.0
  Ni  Ni4  1  0.831  0.831  0.785  1.0
  Ni  Ni5  1  0.171  0.665  0.286  1.0
  Ni  Ni6  1  0.665  0.171  0.286  1.0
  Sb  Sb7  1  0.335  0.831  0.784  1.0
  Sb  Sb8  1  0.678  0.678  0.489  1.0
  Sb  Sb9  1  0.831  0.335  0.784  1.0
  Sb  Sb10  1  0.171  0.171  0.283  1.0
  Sb  Sb11  1  0.349  0.349  0.028  1.0
  O  O12  1  0.318  0.855  0.396  1.0
  O  O13  1  0.504  0.504  0.681  1.0
  O  O14  1  0.661  0.661  0.892  1.0
  O  O15  1  0.002  0.002  0.681  1.0
  O  O16  1  0.007  0.007  0.192  1.0
  O  O17  1  0.855  0.318  0.396  1.0
  O  O18  1  0.501  0.968  0.673  1.0
  O  O19  1  0.968  0.501  0.673  1.0
  O  O20  1  0.151  0.151  0.893  1.0
  O  O21  1  0.842  0.842  0.399  1.0
  O  O22  1  0.034  0.476  0.162  1.0
  O  O23  1  0.476  0.034  0.162  1.0
  O  O24  1  0.326  0.326  0.390  1.0
  O  O25  1  0.164  0.698  0.898  1.0
  O  O26  1  0.486  0.486  0.160  1.0
  O  O27  1  0.698  0.164  0.898  1.0
[/CIF]
.