The structure described by Li3Nb4CuO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third Nb site, Nb(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(4), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Nb4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.618
_cell_length_c   7.679
_cell_angle_alpha   84.348
_cell_angle_beta   89.975
_cell_angle_gamma   89.954
_symmetry_Int_Tables_number   1
_cell_volume   224.546
_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  0.501  0.939  0.720  1.0
  Li  Li1  1  0.999  0.440  0.219  1.0
  Li  Li2  1  0.501  0.943  0.221  1.0
  Nb  Nb3  1  0.001  0.013  0.503  1.0
  Nb  Nb4  1  0.498  0.511  0.009  1.0
  Nb  Nb5  1  0.002  0.009  0.005  1.0
  Nb  Nb6  1  0.497  0.509  0.503  1.0
  Cu  Cu7  1  1.000  0.461  0.732  1.0
  O  O8  1  0.319  0.859  0.465  1.0
  O  O9  1  0.820  0.363  0.969  1.0
  O  O10  1  0.876  0.055  0.270  1.0
  O  O11  1  0.377  0.559  0.772  1.0
  O  O12  1  0.804  0.739  0.590  1.0
  O  O13  1  0.305  0.236  0.090  1.0
  O  O14  1  0.129  0.049  0.771  1.0
  O  O15  1  0.627  0.557  0.272  1.0
  O  O16  1  0.180  0.360  0.458  1.0
  O  O17  1  0.681  0.863  0.967  1.0
  O  O18  1  0.687  0.232  0.588  1.0
  O  O19  1  0.195  0.736  0.093  1.0
[/CIF]
.
The structure described by Li3Nb4CuO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third Nb site, Nb(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(4), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Nb4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.618
_cell_length_c   7.679
_cell_angle_alpha   84.348
_cell_angle_beta   89.975
_cell_angle_gamma   89.954
_symmetry_Int_Tables_number   1
_cell_volume   224.546
_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  0.501  0.939  0.720  1.0
  Li  Li1  1  0.999  0.440  0.219  1.0
  Li  Li2  1  0.501  0.943  0.221  1.0
  Nb  Nb3  1  0.001  0.013  0.503  1.0
  Nb  Nb4  1  0.498  0.511  0.009  1.0
  Nb  Nb5  1  0.002  0.009  0.005  1.0
  Nb  Nb6  1  0.497  0.509  0.503  1.0
  Cu  Cu7  1  1.000  0.461  0.732  1.0
  O  O8  1  0.319  0.859  0.465  1.0
  O  O9  1  0.820  0.363  0.969  1.0
  O  O10  1  0.876  0.055  0.270  1.0
  O  O11  1  0.377  0.559  0.772  1.0
  O  O12  1  0.804  0.739  0.590  1.0
  O  O13  1  0.305  0.236  0.090  1.0
  O  O14  1  0.129  0.049  0.771  1.0
  O  O15  1  0.627  0.557  0.272  1.0
  O  O16  1  0.180  0.360  0.458  1.0
  O  O17  1  0.681  0.863  0.967  1.0
  O  O18  1  0.687  0.232  0.588  1.0
  O  O19  1  0.195  0.736  0.093  1.0
[/CIF]
.