LiTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), 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(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), 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 P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form distorted ZnO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), 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 corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) 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 Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-42°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), one Zn(2), and one P(1) atom to form distorted corner-sharing OLiTiZnP trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Zn(1), one Zn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Ti(1), one Ti(2), and one Zn(1) atom to form corner-sharing OLiTi2Zn trigonal pyramids.
LiTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(10) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(7) bond length is 2.56 Å. The Li(1)-O(8) bond length is 1.99 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. The Ti(1)-O(10) bond length is 2.01 Å. The Ti(1)-O(2) bond length is 2.27 Å. The Ti(1)-O(4) bond length is 2.20 Å. The Ti(1)-O(5) bond length is 2.12 Å. The Ti(1)-O(7) bond length is 2.28 Å. The Ti(1)-O(9) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), 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 P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. The Ti(2)-O(1) bond length is 2.23 Å. The Ti(2)-O(10) bond length is 2.03 Å. The Ti(2)-O(3) bond length is 2.24 Å. The Ti(2)-O(6) bond length is 2.12 Å. The Ti(2)-O(8) bond length is 2.22 Å. The Ti(2)-O(9) bond length is 1.99 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form distorted ZnO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Zn(1)-O(10) bond length is 1.92 Å. The Zn(1)-O(2) bond length is 2.10 Å. The Zn(1)-O(3) bond length is 2.07 Å. The Zn(1)-O(7) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one O(9) atom. The Zn(2)-O(1) bond length is 2.26 Å. The Zn(2)-O(2) bond length is 2.56 Å. The Zn(2)-O(5) bond length is 2.07 Å. The Zn(2)-O(6) bond length is 2.05 Å. The Zn(2)-O(9) bond length is 1.88 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), 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 corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-43°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) 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 Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-42°. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.58 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), one Zn(2), and one P(1) atom to form distorted corner-sharing OLiTiZnP trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Zn(1), one Zn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Ti(1), one Ti(2), and one Zn(1) atom to form corner-sharing OLiTi2Zn trigonal pyramids.