The structure described by Li4Ti2Nb3Fe3O16 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. 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 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-69°. 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 Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Ti site, Ti(2) 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 three inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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(11), one O(13), one O(15), and one O(5) atom to form NbO6 octahedra that share corners with two equivalent Ti(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(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 54-55°. In the third Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ti(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, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) 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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(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 third Fe site, Fe(3) 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 FeO6 octahedra that share corners with two equivalent Ti(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, edges with two equivalent Nb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLiTiFe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form corner-sharing OLiNbFe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), one Nb(3), and one Fe(3) atom to form corner-sharing OLiNb2Fe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(2), and one Nb(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one Nb(2), and one Fe(3) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(12)LiTiNbFe tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(12)LiTiNbFe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one Nb(3), and one Fe(3) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(11)LiTiNbFe tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(11)LiTiNbFe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(2), and one Nb(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti2Nb3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.074
_cell_length_c   9.828
_cell_angle_alpha   90.278
_cell_angle_beta   88.593
_cell_angle_gamma   119.607
_symmetry_Int_Tables_number   1
_cell_volume   318.626
_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  0.332  0.664  0.903  1.0
  Li  Li1  1  0.007  0.003  0.996  1.0
  Li  Li2  1  0.021  0.010  0.485  1.0
  Li  Li3  1  0.673  0.338  0.393  1.0
  Ti  Ti4  1  0.288  0.640  0.484  1.0
  Ti  Ti5  1  0.662  0.329  0.009  1.0
  Nb  Nb6  1  0.639  0.821  0.228  1.0
  Nb  Nb7  1  0.819  0.651  0.719  1.0
  Nb  Nb8  1  0.814  0.169  0.717  1.0
  Fe  Fe9  1  0.172  0.832  0.209  1.0
  Fe  Fe10  1  0.173  0.341  0.208  1.0
  Fe  Fe11  1  0.339  0.163  0.708  1.0
  O  O12  1  0.161  0.823  0.594  1.0
  O  O13  1  0.052  0.526  0.352  1.0
  O  O14  1  0.363  0.680  0.099  1.0
  O  O15  1  0.980  0.990  0.299  1.0
  O  O16  1  0.993  0.999  0.809  1.0
  O  O17  1  0.157  0.339  0.592  1.0
  O  O18  1  0.494  0.966  0.353  1.0
  O  O19  1  0.494  0.531  0.354  1.0
  O  O20  1  0.343  0.172  0.089  1.0
  O  O21  1  0.678  0.840  0.603  1.0
  O  O22  1  0.529  0.484  0.839  1.0
  O  O23  1  0.536  0.043  0.846  1.0
  O  O24  1  0.684  0.345  0.590  1.0
  O  O25  1  0.811  0.649  0.093  1.0
  O  O26  1  0.975  0.489  0.843  1.0
  O  O27  1  0.812  0.162  0.095  1.0
[/CIF]
.
The structure described by Li4Ti2Nb3Fe3O16 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. 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 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-69°. 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 Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Ti site, Ti(2) 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 three inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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(11), one O(13), one O(15), and one O(5) atom to form NbO6 octahedra that share corners with two equivalent Ti(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(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 54-55°. In the third Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ti(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, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) 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 FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ti(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 third Fe site, Fe(3) 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 FeO6 octahedra that share corners with two equivalent Ti(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, edges with two equivalent Nb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLiTiFe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form corner-sharing OLiNbFe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), one Nb(3), and one Fe(3) atom to form corner-sharing OLiNb2Fe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(2), and one Nb(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one Nb(2), and one Fe(3) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(12)LiTiNbFe tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(12)LiTiNbFe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one Nb(3), and one Fe(3) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(11)LiTiNbFe tetrahedra, corners with two equivalent O(5)LiNb2Fe tetrahedra, and  an edgeedge with one O(11)LiTiNbFe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(2), and one Nb(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti2Nb3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.074
_cell_length_c   9.828
_cell_angle_alpha   90.278
_cell_angle_beta   88.593
_cell_angle_gamma   119.607
_symmetry_Int_Tables_number   1
_cell_volume   318.626
_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  0.332  0.664  0.903  1.0
  Li  Li1  1  0.007  0.003  0.996  1.0
  Li  Li2  1  0.021  0.010  0.485  1.0
  Li  Li3  1  0.673  0.338  0.393  1.0
  Ti  Ti4  1  0.288  0.640  0.484  1.0
  Ti  Ti5  1  0.662  0.329  0.009  1.0
  Nb  Nb6  1  0.639  0.821  0.228  1.0
  Nb  Nb7  1  0.819  0.651  0.719  1.0
  Nb  Nb8  1  0.814  0.169  0.717  1.0
  Fe  Fe9  1  0.172  0.832  0.209  1.0
  Fe  Fe10  1  0.173  0.341  0.208  1.0
  Fe  Fe11  1  0.339  0.163  0.708  1.0
  O  O12  1  0.161  0.823  0.594  1.0
  O  O13  1  0.052  0.526  0.352  1.0
  O  O14  1  0.363  0.680  0.099  1.0
  O  O15  1  0.980  0.990  0.299  1.0
  O  O16  1  0.993  0.999  0.809  1.0
  O  O17  1  0.157  0.339  0.592  1.0
  O  O18  1  0.494  0.966  0.353  1.0
  O  O19  1  0.494  0.531  0.354  1.0
  O  O20  1  0.343  0.172  0.089  1.0
  O  O21  1  0.678  0.840  0.603  1.0
  O  O22  1  0.529  0.484  0.839  1.0
  O  O23  1  0.536  0.043  0.846  1.0
  O  O24  1  0.684  0.345  0.590  1.0
  O  O25  1  0.811  0.649  0.093  1.0
  O  O26  1  0.975  0.489  0.843  1.0
  O  O27  1  0.812  0.162  0.095  1.0
[/CIF]
.