LiTi2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(17), and one O(23) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(21), one O(24), and one O(6) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(14), one O(19), one O(22), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(12), one O(17), one O(20), one O(23), one O(24), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(13), one O(16), one O(2), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(15), one O(18), one O(21), 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(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(18), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the sixth P site, P(6) is bonded to one O(17), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(3), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to 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(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to 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(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(2), and one P(4) atom.
LiTi2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(17), and one O(23) atom. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(11) bond length is 2.05 Å. The Li(1)-O(17) bond length is 2.13 Å. The Li(1)-O(23) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(21), one O(24), and one O(6) atom. The Li(2)-O(12) bond length is 2.17 Å. The Li(2)-O(21) bond length is 2.01 Å. The Li(2)-O(24) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.02 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(14), one O(19), one O(22), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(1)-O(10) bond length is 1.95 Å. The Ti(1)-O(14) bond length is 1.95 Å. The Ti(1)-O(19) bond length is 1.93 Å. The Ti(1)-O(22) bond length is 1.95 Å. The Ti(1)-O(4) bond length is 1.94 Å. The Ti(1)-O(7) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(17), one O(20), one O(23), one O(24), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(2)-O(12) bond length is 1.97 Å. The Ti(2)-O(17) bond length is 2.04 Å. The Ti(2)-O(20) bond length is 1.88 Å. The Ti(2)-O(23) bond length is 2.01 Å. The Ti(2)-O(24) bond length is 2.02 Å. The Ti(2)-O(9) bond length is 1.91 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(13), one O(16), one O(2), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(3)-O(1) bond length is 2.08 Å. The Ti(3)-O(13) bond length is 1.93 Å. The Ti(3)-O(16) bond length is 1.91 Å. The Ti(3)-O(2) bond length is 1.95 Å. The Ti(3)-O(6) bond length is 2.06 Å. The Ti(3)-O(8) bond length is 1.91 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(15), one O(18), one O(21), 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(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(4)-O(11) bond length is 2.06 Å. The Ti(4)-O(15) bond length is 1.92 Å. The Ti(4)-O(18) bond length is 1.92 Å. The Ti(4)-O(21) bond length is 2.06 Å. The Ti(4)-O(3) bond length is 1.89 Å. The Ti(4)-O(5) bond length is 1.96 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. The P(1)-O(23) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. The P(2)-O(11) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. The P(3)-O(1) bond length is 1.55 Å. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(5) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(19) bond length is 1.53 Å. The P(4)-O(24) bond length is 1.56 Å. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(18), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. The P(5)-O(14) bond length is 1.52 Å. The P(5)-O(16) bond length is 1.55 Å. The P(5)-O(18) bond length is 1.54 Å. The P(5)-O(20) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(17), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. The P(6)-O(17) bond length is 1.56 Å. The P(6)-O(2) bond length is 1.55 Å. The P(6)-O(21) bond length is 1.56 Å. The P(6)-O(22) bond length is 1.53 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(3), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to 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(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to 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(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(2), and one P(4) atom.