The material structure described by Li3TiCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and one C(1) atom to form distorted OLi2TiC trigonal pyramids that share corners with three equivalent O(5)Li2TiP tetrahedra, corners with three equivalent O(6)Li3C tetrahedra,  a cornercorner with one O(3)Li2TiP trigonal pyramid, corners with four equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(3)Li2TiP trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with four equivalent O(5)Li2TiP tetrahedra,  a cornercorner with one O(1)Li2TiC trigonal pyramid, corners with two equivalent O(4)Li2TiP trigonal pyramids,  an edgeedge with one O(1)Li2TiC trigonal pyramid, and edges with two equivalent O(4)Li2TiP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with three equivalent O(5)Li2TiP tetrahedra,  a cornercorner with one O(3)Li2TiP trigonal pyramid,  a cornercorner with one O(4)Li2TiP trigonal pyramid, corners with two equivalent O(1)Li2TiC trigonal pyramids,  an edgeedge with one O(3)Li2TiP trigonal pyramid, and  an edgeedge with one O(4)Li2TiP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form OLi2TiP tetrahedra that share corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(3)Li2TiP trigonal pyramids, corners with six equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(6)Li3C tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(3)Li2TiP trigonal pyramids, corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(5)Li2TiP tetrahedra. is represented by the CIF file [CIF]
data_Li3TiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   4.994
_cell_length_c   8.621
_cell_angle_alpha   83.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.281
_cell_formula_units_Z   2
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  0.022  0.734  0.717  1.0
  Li  Li1  1  0.978  0.266  0.283  1.0
  Li  Li2  1  0.750  0.794  0.109  1.0
  Li  Li3  1  0.250  0.206  0.891  1.0
  Li  Li4  1  0.522  0.266  0.283  1.0
  Li  Li5  1  0.478  0.734  0.717  1.0
  Ti  Ti6  1  0.250  0.792  0.320  1.0
  Ti  Ti7  1  0.750  0.208  0.680  1.0
  P  P8  1  0.750  0.729  0.412  1.0
  P  P9  1  0.250  0.271  0.588  1.0
  C  C10  1  0.250  0.673  0.031  1.0
  C  C11  1  0.750  0.327  0.969  1.0
  O  O12  1  0.750  0.510  0.846  1.0
  O  O13  1  0.250  0.923  0.060  1.0
  O  O14  1  0.250  0.166  0.427  1.0
  O  O15  1  0.250  0.490  0.154  1.0
  O  O16  1  0.433  0.161  0.691  1.0
  O  O17  1  0.750  0.834  0.573  1.0
  O  O18  1  0.067  0.161  0.691  1.0
  O  O19  1  0.567  0.839  0.309  1.0
  O  O20  1  0.933  0.839  0.309  1.0
  O  O21  1  0.750  0.414  0.432  1.0
  O  O22  1  0.250  0.606  0.891  1.0
  O  O23  1  0.750  0.394  0.109  1.0
  O  O24  1  0.250  0.586  0.568  1.0
  O  O25  1  0.750  0.077  0.940  1.0
[/CIF]
.
The material structure described by Li3TiCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and one C(1) atom to form distorted OLi2TiC trigonal pyramids that share corners with three equivalent O(5)Li2TiP tetrahedra, corners with three equivalent O(6)Li3C tetrahedra,  a cornercorner with one O(3)Li2TiP trigonal pyramid, corners with four equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(3)Li2TiP trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with four equivalent O(5)Li2TiP tetrahedra,  a cornercorner with one O(1)Li2TiC trigonal pyramid, corners with two equivalent O(4)Li2TiP trigonal pyramids,  an edgeedge with one O(1)Li2TiC trigonal pyramid, and edges with two equivalent O(4)Li2TiP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with three equivalent O(5)Li2TiP tetrahedra,  a cornercorner with one O(3)Li2TiP trigonal pyramid,  a cornercorner with one O(4)Li2TiP trigonal pyramid, corners with two equivalent O(1)Li2TiC trigonal pyramids,  an edgeedge with one O(3)Li2TiP trigonal pyramid, and  an edgeedge with one O(4)Li2TiP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form OLi2TiP tetrahedra that share corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(3)Li2TiP trigonal pyramids, corners with six equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(6)Li3C tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(3)Li2TiP trigonal pyramids, corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(4)Li2TiP trigonal pyramids, and  an edgeedge with one O(5)Li2TiP tetrahedra. is represented by the CIF file [CIF]
data_Li3TiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   4.994
_cell_length_c   8.621
_cell_angle_alpha   83.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.281
_cell_formula_units_Z   2
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  0.022  0.734  0.717  1.0
  Li  Li1  1  0.978  0.266  0.283  1.0
  Li  Li2  1  0.750  0.794  0.109  1.0
  Li  Li3  1  0.250  0.206  0.891  1.0
  Li  Li4  1  0.522  0.266  0.283  1.0
  Li  Li5  1  0.478  0.734  0.717  1.0
  Ti  Ti6  1  0.250  0.792  0.320  1.0
  Ti  Ti7  1  0.750  0.208  0.680  1.0
  P  P8  1  0.750  0.729  0.412  1.0
  P  P9  1  0.250  0.271  0.588  1.0
  C  C10  1  0.250  0.673  0.031  1.0
  C  C11  1  0.750  0.327  0.969  1.0
  O  O12  1  0.750  0.510  0.846  1.0
  O  O13  1  0.250  0.923  0.060  1.0
  O  O14  1  0.250  0.166  0.427  1.0
  O  O15  1  0.250  0.490  0.154  1.0
  O  O16  1  0.433  0.161  0.691  1.0
  O  O17  1  0.750  0.834  0.573  1.0
  O  O18  1  0.067  0.161  0.691  1.0
  O  O19  1  0.567  0.839  0.309  1.0
  O  O20  1  0.933  0.839  0.309  1.0
  O  O21  1  0.750  0.414  0.432  1.0
  O  O22  1  0.250  0.606  0.891  1.0
  O  O23  1  0.750  0.394  0.109  1.0
  O  O24  1  0.250  0.586  0.568  1.0
  O  O25  1  0.750  0.077  0.940  1.0
[/CIF]
.