The compound described by LiTiOPO4 crystallizes in the triclinic P-1 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(9), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(6), one O(7), and one O(8) atom. 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(3), one O(4), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 24-55°. In the second P site, P(2) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 32-50°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.881
_cell_length_b   7.105
_cell_length_c   7.857
_cell_angle_alpha   90.633
_cell_angle_beta   91.409
_cell_angle_gamma   116.911
_symmetry_Int_Tables_number   1
_cell_volume   342.375
_cell_formula_units_Z   4
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  0.690  0.190  0.563  1.0
  Li  Li1  1  0.310  0.810  0.437  1.0
  Li  Li2  1  0.788  0.710  0.937  1.0
  Li  Li3  1  0.212  0.290  0.063  1.0
  Ti  Ti4  1  0.753  0.986  0.239  1.0
  Ti  Ti5  1  0.754  0.488  0.260  1.0
  Ti  Ti6  1  0.247  0.014  0.761  1.0
  Ti  Ti7  1  0.246  0.512  0.740  1.0
  P  P8  1  0.270  0.239  0.405  1.0
  P  P9  1  0.770  0.247  0.905  1.0
  P  P10  1  0.730  0.761  0.595  1.0
  P  P11  1  0.230  0.753  0.095  1.0
  O  O12  1  0.553  0.090  0.821  1.0
  O  O13  1  0.271  0.261  0.830  1.0
  O  O14  1  0.768  0.258  0.330  1.0
  O  O15  1  0.232  0.742  0.670  1.0
  O  O16  1  0.646  0.885  0.481  1.0
  O  O17  1  0.354  0.115  0.519  1.0
  O  O18  1  0.757  0.593  0.490  1.0
  O  O19  1  0.729  0.739  0.170  1.0
  O  O20  1  0.139  0.868  0.979  1.0
  O  O21  1  0.424  0.344  0.259  1.0
  O  O22  1  0.253  0.580  0.992  1.0
  O  O23  1  0.576  0.656  0.741  1.0
  O  O24  1  0.919  0.344  0.755  1.0
  O  O25  1  0.861  0.132  0.021  1.0
  O  O26  1  0.945  0.913  0.682  1.0
  O  O27  1  0.055  0.087  0.318  1.0
  O  O28  1  0.243  0.407  0.510  1.0
  O  O29  1  0.081  0.656  0.245  1.0
  O  O30  1  0.747  0.420  0.008  1.0
  O  O31  1  0.447  0.910  0.179  1.0
[/CIF]
.
The compound described by LiTiOPO4 crystallizes in the triclinic P-1 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(9), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(6), one O(7), and one O(8) atom. 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(3), one O(4), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 24-55°. In the second P site, P(2) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 32-50°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.881
_cell_length_b   7.105
_cell_length_c   7.857
_cell_angle_alpha   90.633
_cell_angle_beta   91.409
_cell_angle_gamma   116.911
_symmetry_Int_Tables_number   1
_cell_volume   342.375
_cell_formula_units_Z   4
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  0.690  0.190  0.563  1.0
  Li  Li1  1  0.310  0.810  0.437  1.0
  Li  Li2  1  0.788  0.710  0.937  1.0
  Li  Li3  1  0.212  0.290  0.063  1.0
  Ti  Ti4  1  0.753  0.986  0.239  1.0
  Ti  Ti5  1  0.754  0.488  0.260  1.0
  Ti  Ti6  1  0.247  0.014  0.761  1.0
  Ti  Ti7  1  0.246  0.512  0.740  1.0
  P  P8  1  0.270  0.239  0.405  1.0
  P  P9  1  0.770  0.247  0.905  1.0
  P  P10  1  0.730  0.761  0.595  1.0
  P  P11  1  0.230  0.753  0.095  1.0
  O  O12  1  0.553  0.090  0.821  1.0
  O  O13  1  0.271  0.261  0.830  1.0
  O  O14  1  0.768  0.258  0.330  1.0
  O  O15  1  0.232  0.742  0.670  1.0
  O  O16  1  0.646  0.885  0.481  1.0
  O  O17  1  0.354  0.115  0.519  1.0
  O  O18  1  0.757  0.593  0.490  1.0
  O  O19  1  0.729  0.739  0.170  1.0
  O  O20  1  0.139  0.868  0.979  1.0
  O  O21  1  0.424  0.344  0.259  1.0
  O  O22  1  0.253  0.580  0.992  1.0
  O  O23  1  0.576  0.656  0.741  1.0
  O  O24  1  0.919  0.344  0.755  1.0
  O  O25  1  0.861  0.132  0.021  1.0
  O  O26  1  0.945  0.913  0.682  1.0
  O  O27  1  0.055  0.087  0.318  1.0
  O  O28  1  0.243  0.407  0.510  1.0
  O  O29  1  0.081  0.656  0.245  1.0
  O  O30  1  0.747  0.420  0.008  1.0
  O  O31  1  0.447  0.910  0.179  1.0
[/CIF]
.