The material described by Li4Nb3Fe3(NiO8)2 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 Fe(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Nb(2), one Fe(2), and one Ni(1) atom to form distorted OLiNbFeNi trigonal pyramids that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(4)LiNbFe2 tetrahedra, corners with three equivalent O(9)LiNbFeNi tetrahedra,  a cornercorner with one O(1)LiNbFeNi trigonal pyramid,  an edgeedge with one O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(1)LiNbFeNi trigonal pyramid. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiNbFe2 tetrahedra and corners with two equivalent O(1)LiNbFeNi trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with two equivalent O(1)LiNbFeNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLiNb2Fe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(9)LiNbFeNi tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, corners with three equivalent O(1)LiNbFeNi trigonal pyramids, and  an edgeedge with one O(9)LiNbFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Li4Nb3Fe3(NiO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   9.816
_cell_angle_alpha   89.693
_cell_angle_beta   89.693
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   316.473
_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  0.331  0.331  0.100  1.0
  Li  Li1  1  0.994  0.994  0.994  1.0
  Li  Li2  1  0.988  0.988  0.509  1.0
  Li  Li3  1  0.664  0.664  0.625  1.0
  Nb  Nb4  1  0.171  0.171  0.785  1.0
  Nb  Nb5  1  0.833  0.339  0.286  1.0
  Nb  Nb6  1  0.339  0.833  0.286  1.0
  Fe  Fe7  1  0.662  0.170  0.784  1.0
  Fe  Fe8  1  0.170  0.662  0.784  1.0
  Fe  Fe9  1  0.833  0.833  0.283  1.0
  Ni  Ni10  1  0.340  0.340  0.525  1.0
  Ni  Ni11  1  0.674  0.674  0.988  1.0
  O  O12  1  0.686  0.160  0.393  1.0
  O  O13  1  0.481  0.481  0.666  1.0
  O  O14  1  0.330  0.330  0.900  1.0
  O  O15  1  0.003  0.003  0.688  1.0
  O  O16  1  0.004  0.004  0.180  1.0
  O  O17  1  0.160  0.686  0.393  1.0
  O  O18  1  0.477  0.035  0.662  1.0
  O  O19  1  0.035  0.477  0.662  1.0
  O  O20  1  0.842  0.842  0.894  1.0
  O  O21  1  0.157  0.157  0.396  1.0
  O  O22  1  0.965  0.514  0.171  1.0
  O  O23  1  0.514  0.965  0.171  1.0
  O  O24  1  0.661  0.661  0.400  1.0
  O  O25  1  0.847  0.324  0.898  1.0
  O  O26  1  0.514  0.514  0.173  1.0
  O  O27  1  0.324  0.847  0.898  1.0
[/CIF]
.
The material described by Li4Nb3Fe3(NiO8)2 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 Fe(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Nb(2), one Fe(2), and one Ni(1) atom to form distorted OLiNbFeNi trigonal pyramids that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(4)LiNbFe2 tetrahedra, corners with three equivalent O(9)LiNbFeNi tetrahedra,  a cornercorner with one O(1)LiNbFeNi trigonal pyramid,  an edgeedge with one O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(1)LiNbFeNi trigonal pyramid. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiNbFe2 tetrahedra and corners with two equivalent O(1)LiNbFeNi trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with two equivalent O(1)LiNbFeNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLiNb2Fe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(9)LiNbFeNi tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, corners with three equivalent O(1)LiNbFeNi trigonal pyramids, and  an edgeedge with one O(9)LiNbFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Li4Nb3Fe3(NiO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   9.816
_cell_angle_alpha   89.693
_cell_angle_beta   89.693
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   316.473
_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  0.331  0.331  0.100  1.0
  Li  Li1  1  0.994  0.994  0.994  1.0
  Li  Li2  1  0.988  0.988  0.509  1.0
  Li  Li3  1  0.664  0.664  0.625  1.0
  Nb  Nb4  1  0.171  0.171  0.785  1.0
  Nb  Nb5  1  0.833  0.339  0.286  1.0
  Nb  Nb6  1  0.339  0.833  0.286  1.0
  Fe  Fe7  1  0.662  0.170  0.784  1.0
  Fe  Fe8  1  0.170  0.662  0.784  1.0
  Fe  Fe9  1  0.833  0.833  0.283  1.0
  Ni  Ni10  1  0.340  0.340  0.525  1.0
  Ni  Ni11  1  0.674  0.674  0.988  1.0
  O  O12  1  0.686  0.160  0.393  1.0
  O  O13  1  0.481  0.481  0.666  1.0
  O  O14  1  0.330  0.330  0.900  1.0
  O  O15  1  0.003  0.003  0.688  1.0
  O  O16  1  0.004  0.004  0.180  1.0
  O  O17  1  0.160  0.686  0.393  1.0
  O  O18  1  0.477  0.035  0.662  1.0
  O  O19  1  0.035  0.477  0.662  1.0
  O  O20  1  0.842  0.842  0.894  1.0
  O  O21  1  0.157  0.157  0.396  1.0
  O  O22  1  0.965  0.514  0.171  1.0
  O  O23  1  0.514  0.965  0.171  1.0
  O  O24  1  0.661  0.661  0.400  1.0
  O  O25  1  0.847  0.324  0.898  1.0
  O  O26  1  0.514  0.514  0.173  1.0
  O  O27  1  0.324  0.847  0.898  1.0
[/CIF]
.