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.
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°. The Li(1)-O(10) bond length is 2.22 Å. The Li(1)-O(15) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.06 Å. 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. The Ti(1)-O(12) bond length is 1.87 Å. The Ti(1)-O(14) bond length is 1.98 Å. The Ti(1)-O(15) bond length is 2.04 Å. The Ti(1)-O(2) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 1.94 Å. The Ti(1)-O(5) bond length is 2.12 Å. 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. The Ti(2)-O(1) bond length is 1.92 Å. The Ti(2)-O(11) bond length is 1.94 Å. The Ti(2)-O(16) bond length is 1.91 Å. The Ti(2)-O(6) bond length is 1.97 Å. The Ti(2)-O(8) bond length is 1.96 Å. The Ti(2)-O(9) bond length is 2.15 Å. 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°. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(8) bond length is 1.54 Å. 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°. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(12) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.51 Å. 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°. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.55 Å. 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°. The P(4)-O(1) bond length is 1.53 Å. The P(4)-O(13) bond length is 1.59 Å. The P(4)-O(15) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.55 Å. 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. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. The H(2)-O(13) bond length is 0.97 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. The H(3)-O(10) bond length is 1.01 Å. The H(3)-O(7) bond length is 1.68 Å. 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.