The material structure described by LiTi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-52°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), 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  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent P(3) atoms. is represented by the CIF file [CIF]
data_LiTi2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.342
_cell_length_b   7.342
_cell_length_c   8.860
_cell_angle_alpha   69.690
_cell_angle_beta   69.690
_cell_angle_gamma   73.533
_symmetry_Int_Tables_number   1
_cell_volume   412.784
_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  0.515  0.987  0.261  1.0
  Li  Li1  1  0.013  0.485  0.739  1.0
  Ti  Ti2  1  0.890  0.359  0.206  1.0
  Ti  Ti3  1  0.359  0.889  0.707  1.0
  Ti  Ti4  1  0.641  0.110  0.794  1.0
  Ti  Ti5  1  0.111  0.641  0.293  1.0
  P  P6  1  0.548  0.674  0.037  1.0
  P  P7  1  0.954  0.046  0.000  1.0
  P  P8  1  0.676  0.548  0.536  1.0
  P  P9  1  0.326  0.452  0.963  1.0
  P  P10  1  0.045  0.955  0.500  1.0
  P  P11  1  0.452  0.324  0.464  1.0
  O  O12  1  0.992  0.880  0.157  1.0
  O  O13  1  0.879  0.993  0.656  1.0
  O  O14  1  0.755  0.608  0.062  1.0
  O  O15  1  0.537  0.844  0.874  1.0
  O  O16  1  0.389  0.727  0.188  1.0
  O  O17  1  0.960  0.254  0.003  1.0
  O  O18  1  0.608  0.757  0.555  1.0
  O  O19  1  0.509  0.491  0.000  1.0
  O  O20  1  0.846  0.536  0.373  1.0
  O  O21  1  0.730  0.391  0.687  1.0
  O  O22  1  0.253  0.959  0.505  1.0
  O  O23  1  0.746  0.040  0.997  1.0
  O  O24  1  0.273  0.611  0.812  1.0
  O  O25  1  0.156  0.463  0.126  1.0
  O  O26  1  0.494  0.506  0.500  1.0
  O  O27  1  0.392  0.245  0.938  1.0
  O  O28  1  0.041  0.747  0.495  1.0
  O  O29  1  0.609  0.270  0.313  1.0
  O  O30  1  0.464  0.154  0.627  1.0
  O  O31  1  0.243  0.392  0.445  1.0
  O  O32  1  0.120  0.008  0.843  1.0
  O  O33  1  0.007  0.120  0.344  1.0
[/CIF]
.
The material structure described by LiTi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-52°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), 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  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent P(3) atoms. is represented by the CIF file [CIF]
data_LiTi2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.342
_cell_length_b   7.342
_cell_length_c   8.860
_cell_angle_alpha   69.690
_cell_angle_beta   69.690
_cell_angle_gamma   73.533
_symmetry_Int_Tables_number   1
_cell_volume   412.784
_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  0.515  0.987  0.261  1.0
  Li  Li1  1  0.013  0.485  0.739  1.0
  Ti  Ti2  1  0.890  0.359  0.206  1.0
  Ti  Ti3  1  0.359  0.889  0.707  1.0
  Ti  Ti4  1  0.641  0.110  0.794  1.0
  Ti  Ti5  1  0.111  0.641  0.293  1.0
  P  P6  1  0.548  0.674  0.037  1.0
  P  P7  1  0.954  0.046  0.000  1.0
  P  P8  1  0.676  0.548  0.536  1.0
  P  P9  1  0.326  0.452  0.963  1.0
  P  P10  1  0.045  0.955  0.500  1.0
  P  P11  1  0.452  0.324  0.464  1.0
  O  O12  1  0.992  0.880  0.157  1.0
  O  O13  1  0.879  0.993  0.656  1.0
  O  O14  1  0.755  0.608  0.062  1.0
  O  O15  1  0.537  0.844  0.874  1.0
  O  O16  1  0.389  0.727  0.188  1.0
  O  O17  1  0.960  0.254  0.003  1.0
  O  O18  1  0.608  0.757  0.555  1.0
  O  O19  1  0.509  0.491  0.000  1.0
  O  O20  1  0.846  0.536  0.373  1.0
  O  O21  1  0.730  0.391  0.687  1.0
  O  O22  1  0.253  0.959  0.505  1.0
  O  O23  1  0.746  0.040  0.997  1.0
  O  O24  1  0.273  0.611  0.812  1.0
  O  O25  1  0.156  0.463  0.126  1.0
  O  O26  1  0.494  0.506  0.500  1.0
  O  O27  1  0.392  0.245  0.938  1.0
  O  O28  1  0.041  0.747  0.495  1.0
  O  O29  1  0.609  0.270  0.313  1.0
  O  O30  1  0.464  0.154  0.627  1.0
  O  O31  1  0.243  0.392  0.445  1.0
  O  O32  1  0.120  0.008  0.843  1.0
  O  O33  1  0.007  0.120  0.344  1.0
[/CIF]
.