The material structure described by LiTi2P4H3O16 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(15), one O(5), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-44°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-45°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-45°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-48°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(2) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(1) 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(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ti(2) and one P(1) atom. is represented by the CIF card [CIF]
data_LiTi2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   7.427
_cell_length_c   8.068
_cell_angle_alpha   90.188
_cell_angle_beta   92.352
_cell_angle_gamma   102.259
_symmetry_Int_Tables_number   1
_cell_volume   293.780
_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  0.393  0.851  0.121  1.0
  Ti  Ti1  1  0.985  0.486  0.002  1.0
  Ti  Ti2  1  0.494  0.006  0.505  1.0
  P  P3  1  0.101  0.251  0.665  1.0
  P  P4  1  0.388  0.237  0.153  1.0
  P  P5  1  0.607  0.754  0.844  1.0
  P  P6  1  0.896  0.751  0.332  1.0
  H  H7  1  0.407  0.430  0.553  1.0
  H  H8  1  0.596  0.574  0.451  1.0
  H  H9  1  0.939  0.976  0.980  1.0
  O  O10  1  0.146  0.859  0.432  1.0
  O  O11  1  0.030  0.306  0.838  1.0
  O  O12  1  0.201  0.378  0.163  1.0
  O  O13  1  0.219  0.437  0.571  1.0
  O  O14  1  0.348  0.667  0.935  1.0
  O  O15  1  0.542  0.817  0.667  1.0
  O  O16  1  0.256  0.063  0.057  1.0
  O  O17  1  0.326  0.138  0.668  1.0
  O  O18  1  0.662  0.857  0.322  1.0
  O  O19  1  0.736  0.930  0.953  1.0
  O  O20  1  0.467  0.185  0.334  1.0
  O  O21  1  0.657  0.344  0.074  1.0
  O  O22  1  0.781  0.564  0.425  1.0
  O  O23  1  0.804  0.621  0.836  1.0
  O  O24  1  0.992  0.697  0.164  1.0
  O  O25  1  0.847  0.148  0.568  1.0
[/CIF]
.
The material structure described by LiTi2P4H3O16 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(15), one O(5), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-44°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-45°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-45°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-48°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(2) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(1) 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(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ti(2) and one P(1) atom. is represented by the CIF card [CIF]
data_LiTi2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   7.427
_cell_length_c   8.068
_cell_angle_alpha   90.188
_cell_angle_beta   92.352
_cell_angle_gamma   102.259
_symmetry_Int_Tables_number   1
_cell_volume   293.780
_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  0.393  0.851  0.121  1.0
  Ti  Ti1  1  0.985  0.486  0.002  1.0
  Ti  Ti2  1  0.494  0.006  0.505  1.0
  P  P3  1  0.101  0.251  0.665  1.0
  P  P4  1  0.388  0.237  0.153  1.0
  P  P5  1  0.607  0.754  0.844  1.0
  P  P6  1  0.896  0.751  0.332  1.0
  H  H7  1  0.407  0.430  0.553  1.0
  H  H8  1  0.596  0.574  0.451  1.0
  H  H9  1  0.939  0.976  0.980  1.0
  O  O10  1  0.146  0.859  0.432  1.0
  O  O11  1  0.030  0.306  0.838  1.0
  O  O12  1  0.201  0.378  0.163  1.0
  O  O13  1  0.219  0.437  0.571  1.0
  O  O14  1  0.348  0.667  0.935  1.0
  O  O15  1  0.542  0.817  0.667  1.0
  O  O16  1  0.256  0.063  0.057  1.0
  O  O17  1  0.326  0.138  0.668  1.0
  O  O18  1  0.662  0.857  0.322  1.0
  O  O19  1  0.736  0.930  0.953  1.0
  O  O20  1  0.467  0.185  0.334  1.0
  O  O21  1  0.657  0.344  0.074  1.0
  O  O22  1  0.781  0.564  0.425  1.0
  O  O23  1  0.804  0.621  0.836  1.0
  O  O24  1  0.992  0.697  0.164  1.0
  O  O25  1  0.847  0.148  0.568  1.0
[/CIF]
.