K3LiTi7O16 crystallizes in the triclinic P1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(14), one O(3), and one O(7) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(3), and one O(8) atom. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(3), and one O(7) atom. Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(2), one O(3), and one O(5) atom. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(15), one O(16), one O(4), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(13), one O(2), one O(4), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(9) atom. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(2), one K(3), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(5), and one Ti(7) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(9)LiTi3 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ti(3), and one Ti(5) atom to form distorted OLiTi3 trigonal pyramids that share  a cornercorner with one O(15)Ti4 trigonal pyramid,  a cornercorner with one O(5)Ti4 trigonal pyramid, corners with two equivalent O(6)LiTi3 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(2), one Ti(4), and one Ti(6) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(4)LiTi3 trigonal pyramid,  a cornercorner with one O(6)LiTi3 trigonal pyramid, corners with two equivalent O(15)Ti4 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ti(4), one Ti(5), and one Ti(7) atom to form distorted OLiTi3 trigonal pyramids that share  a cornercorner with one O(15)Ti4 trigonal pyramid,  a cornercorner with one O(5)Ti4 trigonal pyramid, corners with two equivalent O(4)LiTi3 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one K(1), one K(3), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Ti(2), and one Ti(4) atom. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Ti(6), and one Ti(7) atom to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(2)Ti4 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one K(1), one K(2), one K(3), one Ti(5), and one Ti(6) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(9)LiTi3 trigonal pyramid,  a cornercorner with one O(2)Ti4 trigonal pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(4), one Ti(5), and one Ti(6) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(9)LiTi3 trigonal pyramid,  a cornercorner with one O(2)Ti4 trigonal pyramid, corners with two equivalent O(11)LiTi3 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one K(1), one K(3), one Ti(4), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(1), one Ti(3), one Ti(6), and one Ti(7) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(4)LiTi3 trigonal pyramid,  a cornercorner with one O(6)LiTi3 trigonal pyramid, corners with two equivalent O(5)Ti4 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Ti(3), and one Ti(7) atom.
K3LiTi7O16 crystallizes in the triclinic P1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(14), one O(3), and one O(7) atom. The K(1)-O(10) bond length is 2.75 Å. The K(1)-O(12) bond length is 3.11 Å. The K(1)-O(14) bond length is 2.78 Å. The K(1)-O(3) bond length is 2.63 Å. The K(1)-O(7) bond length is 2.88 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(3), and one O(8) atom. The K(2)-O(1) bond length is 3.01 Å. The K(2)-O(10) bond length is 3.01 Å. The K(2)-O(12) bond length is 2.76 Å. The K(2)-O(16) bond length is 2.70 Å. The K(2)-O(3) bond length is 2.76 Å. The K(2)-O(8) bond length is 2.69 Å. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(3), and one O(7) atom. The K(3)-O(1) bond length is 2.77 Å. The K(3)-O(10) bond length is 3.22 Å. The K(3)-O(12) bond length is 2.64 Å. The K(3)-O(14) bond length is 2.86 Å. The K(3)-O(3) bond length is 3.13 Å. The K(3)-O(7) bond length is 2.97 Å. Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. The Li(1)-O(11) bond length is 2.23 Å. The Li(1)-O(12) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.05 Å. The Li(1)-O(9) bond length is 2.22 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(2), one O(3), and one O(5) atom. The Ti(1)-O(1) bond length is 1.92 Å. The Ti(1)-O(11) bond length is 2.12 Å. The Ti(1)-O(15) bond length is 2.00 Å. The Ti(1)-O(2) bond length is 2.39 Å. The Ti(1)-O(3) bond length is 1.73 Å. The Ti(1)-O(5) bond length is 2.01 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(4) bond length is 2.09 Å. The Ti(2)-O(5) bond length is 2.16 Å. The Ti(2)-O(7) bond length is 1.90 Å. The Ti(2)-O(8) bond length is 1.89 Å. The Ti(2)-O(9) bond length is 1.95 Å. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(15), one O(16), one O(4), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. The Ti(3)-O(11) bond length is 1.95 Å. The Ti(3)-O(13) bond length is 1.98 Å. The Ti(3)-O(15) bond length is 2.21 Å. The Ti(3)-O(16) bond length is 1.89 Å. The Ti(3)-O(4) bond length is 2.06 Å. The Ti(3)-O(7) bond length is 1.89 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. The Ti(4)-O(11) bond length is 1.94 Å. The Ti(4)-O(13) bond length is 1.98 Å. The Ti(4)-O(14) bond length is 1.90 Å. The Ti(4)-O(5) bond length is 2.15 Å. The Ti(4)-O(6) bond length is 2.09 Å. The Ti(4)-O(8) bond length is 1.89 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(13), one O(2), one O(4), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. The Ti(5)-O(1) bond length is 1.88 Å. The Ti(5)-O(10) bond length is 1.87 Å. The Ti(5)-O(13) bond length is 2.16 Å. The Ti(5)-O(2) bond length is 2.17 Å. The Ti(5)-O(4) bond length is 1.93 Å. The Ti(5)-O(6) bond length is 1.92 Å. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(9) atom. The Ti(6)-O(10) bond length is 1.93 Å. The Ti(6)-O(12) bond length is 1.73 Å. The Ti(6)-O(13) bond length is 2.40 Å. The Ti(6)-O(15) bond length is 2.00 Å. The Ti(6)-O(5) bond length is 2.01 Å. The Ti(6)-O(9) bond length is 2.11 Å. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. The Ti(7)-O(14) bond length is 1.89 Å. The Ti(7)-O(15) bond length is 2.20 Å. The Ti(7)-O(16) bond length is 1.89 Å. The Ti(7)-O(2) bond length is 1.98 Å. The Ti(7)-O(6) bond length is 2.07 Å. The Ti(7)-O(9) bond length is 1.95 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(2), one K(3), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(5), and one Ti(7) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(9)LiTi3 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ti(3), and one Ti(5) atom to form distorted OLiTi3 trigonal pyramids that share  a cornercorner with one O(15)Ti4 trigonal pyramid,  a cornercorner with one O(5)Ti4 trigonal pyramid, corners with two equivalent O(6)LiTi3 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(2), one Ti(4), and one Ti(6) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(4)LiTi3 trigonal pyramid,  a cornercorner with one O(6)LiTi3 trigonal pyramid, corners with two equivalent O(15)Ti4 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ti(4), one Ti(5), and one Ti(7) atom to form distorted OLiTi3 trigonal pyramids that share  a cornercorner with one O(15)Ti4 trigonal pyramid,  a cornercorner with one O(5)Ti4 trigonal pyramid, corners with two equivalent O(4)LiTi3 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one K(1), one K(3), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Ti(2), and one Ti(4) atom. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Ti(6), and one Ti(7) atom to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(2)Ti4 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one K(1), one K(2), one K(3), one Ti(5), and one Ti(6) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(9)LiTi3 trigonal pyramid,  a cornercorner with one O(2)Ti4 trigonal pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(4), one Ti(5), and one Ti(6) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(9)LiTi3 trigonal pyramid,  a cornercorner with one O(2)Ti4 trigonal pyramid, corners with two equivalent O(11)LiTi3 trigonal pyramids,  an edgeedge with one O(4)LiTi3 trigonal pyramid,  an edgeedge with one O(6)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Ti4 trigonal pyramid, and  an edgeedge with one O(5)Ti4 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one K(1), one K(3), one Ti(4), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(1), one Ti(3), one Ti(6), and one Ti(7) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(4)LiTi3 trigonal pyramid,  a cornercorner with one O(6)LiTi3 trigonal pyramid, corners with two equivalent O(5)Ti4 trigonal pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid,  an edgeedge with one O(9)LiTi3 trigonal pyramid,  an edgeedge with one O(13)Ti4 trigonal pyramid, and  an edgeedge with one O(2)Ti4 trigonal pyramid. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Ti(3), and one Ti(7) atom.