The crystal structure described by Li4TiCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(2)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cu(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Cu(2)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-67°. Ti(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-67°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Cu site, Cu(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the third Cu site, Cu(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cu(2)O6 pentagonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra,  a cornercorner with one Cu(2)O6 pentagonal pyramid,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(2)O6 pentagonal pyramid, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one Cu(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(3), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Cu(2), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ti(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cu(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cu(2), and one P(4) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(2), one Cu(1), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   4.816
_cell_length_c   10.363
_cell_angle_alpha   89.381
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.364
_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  0.264  0.990  0.013  1.0
  Li  Li1  1  0.736  0.990  0.013  1.0
  Li  Li2  1  0.739  0.499  0.488  1.0
  Li  Li3  1  0.261  0.499  0.488  1.0
  Ti  Ti4  1  0.000  0.010  0.718  1.0
  Cu  Cu5  1  0.500  0.993  0.279  1.0
  Cu  Cu6  1  0.500  0.540  0.788  1.0
  Cu  Cu7  1  0.000  0.464  0.216  1.0
  P  P8  1  0.000  0.925  0.408  1.0
  P  P9  1  0.000  0.593  0.898  1.0
  P  P10  1  0.500  0.414  0.092  1.0
  P  P11  1  0.500  0.069  0.599  1.0
  O  O12  1  0.000  0.810  0.556  1.0
  O  O13  1  0.208  0.790  0.347  1.0
  O  O14  1  0.792  0.790  0.347  1.0
  O  O15  1  0.500  0.750  0.598  1.0
  O  O16  1  0.500  0.733  0.088  1.0
  O  O17  1  0.196  0.743  0.823  1.0
  O  O18  1  0.804  0.743  0.823  1.0
  O  O19  1  0.000  0.698  0.037  1.0
  O  O20  1  0.500  0.291  0.952  1.0
  O  O21  1  0.704  0.280  0.164  1.0
  O  O22  1  0.296  0.280  0.164  1.0
  O  O23  1  0.000  0.277  0.881  1.0
  O  O24  1  0.000  0.244  0.411  1.0
  O  O25  1  0.713  0.183  0.672  1.0
  O  O26  1  0.287  0.183  0.672  1.0
  O  O27  1  0.500  0.218  0.467  1.0
[/CIF]
.
The crystal structure described by Li4TiCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(2)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cu(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Cu(2)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-67°. Ti(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-67°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Cu site, Cu(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the third Cu site, Cu(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cu(2)O6 pentagonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra,  a cornercorner with one Cu(2)O6 pentagonal pyramid,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(2)O6 pentagonal pyramid, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one Cu(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(3), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Cu(2), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ti(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cu(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cu(2), and one P(4) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(2), one Cu(1), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   4.816
_cell_length_c   10.363
_cell_angle_alpha   89.381
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.364
_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  0.264  0.990  0.013  1.0
  Li  Li1  1  0.736  0.990  0.013  1.0
  Li  Li2  1  0.739  0.499  0.488  1.0
  Li  Li3  1  0.261  0.499  0.488  1.0
  Ti  Ti4  1  0.000  0.010  0.718  1.0
  Cu  Cu5  1  0.500  0.993  0.279  1.0
  Cu  Cu6  1  0.500  0.540  0.788  1.0
  Cu  Cu7  1  0.000  0.464  0.216  1.0
  P  P8  1  0.000  0.925  0.408  1.0
  P  P9  1  0.000  0.593  0.898  1.0
  P  P10  1  0.500  0.414  0.092  1.0
  P  P11  1  0.500  0.069  0.599  1.0
  O  O12  1  0.000  0.810  0.556  1.0
  O  O13  1  0.208  0.790  0.347  1.0
  O  O14  1  0.792  0.790  0.347  1.0
  O  O15  1  0.500  0.750  0.598  1.0
  O  O16  1  0.500  0.733  0.088  1.0
  O  O17  1  0.196  0.743  0.823  1.0
  O  O18  1  0.804  0.743  0.823  1.0
  O  O19  1  0.000  0.698  0.037  1.0
  O  O20  1  0.500  0.291  0.952  1.0
  O  O21  1  0.704  0.280  0.164  1.0
  O  O22  1  0.296  0.280  0.164  1.0
  O  O23  1  0.000  0.277  0.881  1.0
  O  O24  1  0.000  0.244  0.411  1.0
  O  O25  1  0.713  0.183  0.672  1.0
  O  O26  1  0.287  0.183  0.672  1.0
  O  O27  1  0.500  0.218  0.467  1.0
[/CIF]
.