KLi3TiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted body-centered cubic geometry to one O(2), one O(3), one O(5), one O(8), two equivalent O(6), and two equivalent O(7) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), one O(8), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Ti(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with three equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(3), one O(7), and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O4 tetrahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Ti(1)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Li(3), one Li(4), and one Ti(1) atom. In the second O site, O(8) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Li(1), one Li(2), one Li(5), and one Ti(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Li(2), two equivalent Li(5), and one Ti(1) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Li(3), two equivalent Li(1), and one Ti(2) atom. In the fifth O site, O(3) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), one Li(2), one Li(4), one Li(6), and one Ti(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(2), one Li(3), one Li(5), one Li(6), and one Ti(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Li(2), two equivalent Li(6), and one Ti(1) atom. In the eighth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(3), two equivalent Li(4), and one Ti(2) atom.
KLi3TiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted body-centered cubic geometry to one O(2), one O(3), one O(5), one O(8), two equivalent O(6), and two equivalent O(7) atoms. The K(1)-O(2) bond length is 2.82 Å. The K(1)-O(3) bond length is 2.81 Å. The K(1)-O(5) bond length is 3.02 Å. The K(1)-O(8) bond length is 2.95 Å. There is one shorter (2.77 Å) and one longer (2.96 Å) K(1)-O(6) bond length. There is one shorter (2.84 Å) and one longer (2.91 Å) K(1)-O(7) bond length. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms. The K(2)-O(2) bond length is 2.88 Å. The K(2)-O(3) bond length is 2.86 Å. The K(2)-O(5) bond length is 2.85 Å. The K(2)-O(8) bond length is 2.79 Å. There is one shorter (2.80 Å) and one longer (3.20 Å) K(2)-O(1) bond length. There is one shorter (2.76 Å) and one longer (3.01 Å) K(2)-O(4) bond length. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), one O(8), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(1)-O(7) bond length is 2.01 Å. The Li(1)-O(8) bond length is 1.99 Å. There is one shorter (1.99 Å) and one longer (2.26 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Ti(2)O4 tetrahedra. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.27 Å. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with three equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O4 tetrahedra. The Li(3)-O(2) bond length is 1.97 Å. The Li(3)-O(4) bond length is 2.03 Å. The Li(3)-O(6) bond length is 1.97 Å. The Li(3)-O(7) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(7), and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O4 tetrahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Li(4)-O(3) bond length is 2.02 Å. The Li(4)-O(7) bond length is 1.96 Å. There is one shorter (1.96 Å) and one longer (2.28 Å) Li(4)-O(6) bond length. In the fifth Li site, Li(5) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(5)-O(4) bond length is 2.02 Å. The Li(5)-O(8) bond length is 2.02 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Li(5)-O(1) bond length. In the sixth Li site, Li(6) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra,  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Ti(1)O4 tetrahedra. The Li(6)-O(3) bond length is 1.97 Å. The Li(6)-O(4) bond length is 2.06 Å. There is one shorter (2.00 Å) and one longer (2.21 Å) Li(6)-O(5) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The Ti(1)-O(1) bond length is 1.84 Å. The Ti(1)-O(4) bond length is 1.84 Å. The Ti(1)-O(5) bond length is 1.84 Å. The Ti(1)-O(7) bond length is 1.84 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Ti(2)-O(2) bond length is 1.84 Å. The Ti(2)-O(3) bond length is 1.85 Å. The Ti(2)-O(6) bond length is 1.84 Å. The Ti(2)-O(8) bond length is 1.83 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Li(3), one Li(4), and one Ti(1) atom. In the second O site, O(8) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Li(1), one Li(2), one Li(5), and one Ti(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Li(2), two equivalent Li(5), and one Ti(1) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Li(3), two equivalent Li(1), and one Ti(2) atom. In the fifth O site, O(3) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), one Li(2), one Li(4), one Li(6), and one Ti(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(2), one Li(3), one Li(5), one Li(6), and one Ti(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Li(2), two equivalent Li(6), and one Ti(1) atom. In the eighth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(3), two equivalent Li(4), and one Ti(2) atom.