The compound described by Li4Ti2Nb3Cu3O16 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 Cu(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. 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 Cu(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 Cu(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 second Ti site, Ti(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 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,  a cornercorner with one Li(3)O4 trigonal pyramid, 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  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 Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form distorted CuO6 octahedra that share  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 four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. 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 Ti(1), one Nb(2), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Cu(1) atoms to form distorted OLiNbCu2 tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra, corners with three equivalent O(4)LiNbCu2 tetrahedra, and  an edgeedge with one O(2)LiTiCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cu(1) atoms to form OLiNbCu2 tetrahedra that share corners with two equivalent O(2)LiTiCu2 tetrahedra and corners with three equivalent O(3)LiNbCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cu(2) atom to form corner-sharing OLiNb2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Ti(1), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(2), and one Cu(2) atom to form distorted OLiTiNbCu tetrahedra that share  a cornercorner with one O(3)LiNbCu2 tetrahedra,  a cornercorner with one O(9)LiTiNbCu tetrahedra, corners with two equivalent O(5)LiNb2Cu tetrahedra, and  an edgeedge with one O(9)LiTiNbCu 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 Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Li4Ti2Nb3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.149
_cell_length_b   6.149
_cell_length_c   9.879
_cell_angle_alpha   86.626
_cell_angle_beta   86.626
_cell_angle_gamma   58.869
_symmetry_Int_Tables_number   1
_cell_volume   319.059
_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  0.667  0.667  0.912  1.0
  Li  Li1  1  0.005  0.005  1.000  1.0
  Li  Li2  1  0.026  0.026  0.479  1.0
  Li  Li3  1  0.337  0.337  0.395  1.0
  Ti  Ti4  1  0.637  0.637  0.473  1.0
  Ti  Ti5  1  0.325  0.325  0.009  1.0
  Nb  Nb6  1  0.824  0.824  0.229  1.0
  Nb  Nb7  1  0.659  0.160  0.718  1.0
  Nb  Nb8  1  0.160  0.659  0.718  1.0
  Cu  Cu9  1  0.829  0.338  0.204  1.0
  Cu  Cu10  1  0.338  0.829  0.204  1.0
  Cu  Cu11  1  0.171  0.171  0.707  1.0
  O  O12  1  0.811  0.337  0.587  1.0
  O  O13  1  0.522  0.522  0.347  1.0
  O  O14  1  0.672  0.672  0.113  1.0
  O  O15  1  0.998  0.998  0.292  1.0
  O  O16  1  0.999  0.999  0.810  1.0
  O  O17  1  0.337  0.811  0.587  1.0
  O  O18  1  0.968  0.542  0.359  1.0
  O  O19  1  0.542  0.968  0.359  1.0
  O  O20  1  0.166  0.166  0.087  1.0
  O  O21  1  0.845  0.845  0.610  1.0
  O  O22  1  0.501  0.042  0.849  1.0
  O  O23  1  0.042  0.501  0.849  1.0
  O  O24  1  0.346  0.346  0.603  1.0
  O  O25  1  0.643  0.147  0.090  1.0
  O  O26  1  0.484  0.484  0.829  1.0
  O  O27  1  0.147  0.643  0.090  1.0
[/CIF]
.
The compound described by Li4Ti2Nb3Cu3O16 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 Cu(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. 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 Cu(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 Cu(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 second Ti site, Ti(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 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,  a cornercorner with one Li(3)O4 trigonal pyramid, 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  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 Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form distorted CuO6 octahedra that share  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 four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. 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 Ti(1), one Nb(2), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Cu(1) atoms to form distorted OLiNbCu2 tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra, corners with three equivalent O(4)LiNbCu2 tetrahedra, and  an edgeedge with one O(2)LiTiCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cu(1) atoms to form OLiNbCu2 tetrahedra that share corners with two equivalent O(2)LiTiCu2 tetrahedra and corners with three equivalent O(3)LiNbCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cu(2) atom to form corner-sharing OLiNb2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Nb(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Ti(1), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(2), and one Cu(2) atom to form distorted OLiTiNbCu tetrahedra that share  a cornercorner with one O(3)LiNbCu2 tetrahedra,  a cornercorner with one O(9)LiTiNbCu tetrahedra, corners with two equivalent O(5)LiNb2Cu tetrahedra, and  an edgeedge with one O(9)LiTiNbCu 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 Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Li4Ti2Nb3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.149
_cell_length_b   6.149
_cell_length_c   9.879
_cell_angle_alpha   86.626
_cell_angle_beta   86.626
_cell_angle_gamma   58.869
_symmetry_Int_Tables_number   1
_cell_volume   319.059
_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  0.667  0.667  0.912  1.0
  Li  Li1  1  0.005  0.005  1.000  1.0
  Li  Li2  1  0.026  0.026  0.479  1.0
  Li  Li3  1  0.337  0.337  0.395  1.0
  Ti  Ti4  1  0.637  0.637  0.473  1.0
  Ti  Ti5  1  0.325  0.325  0.009  1.0
  Nb  Nb6  1  0.824  0.824  0.229  1.0
  Nb  Nb7  1  0.659  0.160  0.718  1.0
  Nb  Nb8  1  0.160  0.659  0.718  1.0
  Cu  Cu9  1  0.829  0.338  0.204  1.0
  Cu  Cu10  1  0.338  0.829  0.204  1.0
  Cu  Cu11  1  0.171  0.171  0.707  1.0
  O  O12  1  0.811  0.337  0.587  1.0
  O  O13  1  0.522  0.522  0.347  1.0
  O  O14  1  0.672  0.672  0.113  1.0
  O  O15  1  0.998  0.998  0.292  1.0
  O  O16  1  0.999  0.999  0.810  1.0
  O  O17  1  0.337  0.811  0.587  1.0
  O  O18  1  0.968  0.542  0.359  1.0
  O  O19  1  0.542  0.968  0.359  1.0
  O  O20  1  0.166  0.166  0.087  1.0
  O  O21  1  0.845  0.845  0.610  1.0
  O  O22  1  0.501  0.042  0.849  1.0
  O  O23  1  0.042  0.501  0.849  1.0
  O  O24  1  0.346  0.346  0.603  1.0
  O  O25  1  0.643  0.147  0.090  1.0
  O  O26  1  0.484  0.484  0.829  1.0
  O  O27  1  0.147  0.643  0.090  1.0
[/CIF]
.