LiYb4Ti2O10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(4), and one O(9) atom. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(6), and one O(9) atom. In the third Yb site, Yb(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Yb site, Yb(4) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), one O(9), and two equivalent O(10) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O5 trigonal bipyramid and  a cornercorner with one O(2)Yb3TiO trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), one O(8), and one O(9) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Yb(4), and one Ti(2) atom to form OYb3Ti tetrahedra that share corners with two equivalent O(3)Yb3Ti tetrahedra, corners with three equivalent O(2)Yb3TiO trigonal bipyramids, corners with two equivalent O(4)LiYb2Ti trigonal pyramids, and  an edgeedge with one O(6)Yb3Ti tetrahedra. In the second O site, O(2) is bonded to one Yb(1), one Yb(2), one Yb(4), one Ti(1), and one O(7) atom to form distorted OYb3TiO trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one O(3)Yb3Ti tetrahedra,  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with three equivalent O(1)Yb3Ti tetrahedra,  a cornercorner with one O(4)LiYb2Ti trigonal pyramid,  an edgeedge with one O(3)Yb3Ti tetrahedra, and  an edgeedge with one O(6)Yb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the third O site, O(3) is bonded to one Yb(1), one Yb(2), one Yb(3), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with two equivalent O(1)Yb3Ti tetrahedra,  a cornercorner with one O(2)Yb3TiO trigonal bipyramid, corners with two equivalent O(4)LiYb2Ti trigonal pyramids,  an edgeedge with one O(6)Yb3Ti tetrahedra, and  an edgeedge with one O(2)Yb3TiO trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(1), one Yb(1), one Yb(3), and one Ti(2) atom to form OLiYb2Ti trigonal pyramids that share  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with two equivalent O(1)Yb3Ti tetrahedra, corners with two equivalent O(3)Yb3Ti tetrahedra, and  a cornercorner with one O(2)Yb3TiO trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Yb(2), one Yb(4), and one Ti(2) atom. In the sixth O site, O(6) is bonded to one Yb(2), one Yb(3), one Yb(4), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share  a cornercorner with one O(3)Yb3Ti tetrahedra,  a cornercorner with one O(2)Yb3TiO trigonal bipyramid,  a cornercorner with one O(4)LiYb2Ti trigonal pyramid,  an edgeedge with one O(1)Yb3Ti tetrahedra,  an edgeedge with one O(3)Yb3Ti tetrahedra, and  an edgeedge with one O(2)Yb3TiO trigonal bipyramid. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(3), one Yb(4), one Ti(1), and one O(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(1), one Yb(3), one Ti(1), and one Ti(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Yb(1), one Yb(2), one Yb(3), one Yb(4), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Yb(2), two equivalent Yb(4), and one Ti(1) atom.
LiYb4Ti2O10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(4), and one O(9) atom. The Li(1)-O(10) bond length is 1.81 Å. The Li(1)-O(4) bond length is 1.84 Å. The Li(1)-O(9) bond length is 1.83 Å. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. The Yb(1)-O(1) bond length is 2.36 Å. The Yb(1)-O(2) bond length is 2.32 Å. The Yb(1)-O(3) bond length is 2.25 Å. The Yb(1)-O(4) bond length is 2.25 Å. The Yb(1)-O(7) bond length is 2.38 Å. The Yb(1)-O(8) bond length is 2.76 Å. The Yb(1)-O(9) bond length is 3.02 Å. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(6), and one O(9) atom. The Yb(2)-O(1) bond length is 2.46 Å. The Yb(2)-O(10) bond length is 2.33 Å. The Yb(2)-O(2) bond length is 2.56 Å. The Yb(2)-O(3) bond length is 2.49 Å. The Yb(2)-O(5) bond length is 2.31 Å. The Yb(2)-O(6) bond length is 2.22 Å. The Yb(2)-O(9) bond length is 2.69 Å. In the third Yb site, Yb(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Yb(3)-O(3) bond length is 2.20 Å. The Yb(3)-O(4) bond length is 2.26 Å. The Yb(3)-O(6) bond length is 2.25 Å. The Yb(3)-O(7) bond length is 2.38 Å. The Yb(3)-O(8) bond length is 2.32 Å. The Yb(3)-O(9) bond length is 2.56 Å. In the fourth Yb site, Yb(4) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), one O(9), and two equivalent O(10) atoms. The Yb(4)-O(1) bond length is 2.37 Å. The Yb(4)-O(2) bond length is 2.33 Å. The Yb(4)-O(5) bond length is 2.26 Å. The Yb(4)-O(6) bond length is 2.28 Å. The Yb(4)-O(7) bond length is 2.38 Å. The Yb(4)-O(9) bond length is 2.37 Å. There is one shorter (2.79 Å) and one longer (2.95 Å) Yb(4)-O(10) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O5 trigonal bipyramid and  a cornercorner with one O(2)Yb3TiO trigonal bipyramid. The Ti(1)-O(10) bond length is 1.81 Å. The Ti(1)-O(2) bond length is 2.22 Å. The Ti(1)-O(3) bond length is 1.88 Å. The Ti(1)-O(6) bond length is 1.88 Å. The Ti(1)-O(7) bond length is 2.12 Å. The Ti(1)-O(8) bond length is 2.27 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), one O(8), and one O(9) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. The Ti(2)-O(1) bond length is 2.06 Å. The Ti(2)-O(4) bond length is 1.90 Å. The Ti(2)-O(5) bond length is 1.95 Å. The Ti(2)-O(8) bond length is 1.83 Å. The Ti(2)-O(9) bond length is 1.90 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Yb(4), and one Ti(2) atom to form OYb3Ti tetrahedra that share corners with two equivalent O(3)Yb3Ti tetrahedra, corners with three equivalent O(2)Yb3TiO trigonal bipyramids, corners with two equivalent O(4)LiYb2Ti trigonal pyramids, and  an edgeedge with one O(6)Yb3Ti tetrahedra. In the second O site, O(2) is bonded to one Yb(1), one Yb(2), one Yb(4), one Ti(1), and one O(7) atom to form distorted OYb3TiO trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one O(3)Yb3Ti tetrahedra,  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with three equivalent O(1)Yb3Ti tetrahedra,  a cornercorner with one O(4)LiYb2Ti trigonal pyramid,  an edgeedge with one O(3)Yb3Ti tetrahedra, and  an edgeedge with one O(6)Yb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 68°. The O(2)-O(7) bond length is 1.51 Å. In the third O site, O(3) is bonded to one Yb(1), one Yb(2), one Yb(3), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with two equivalent O(1)Yb3Ti tetrahedra,  a cornercorner with one O(2)Yb3TiO trigonal bipyramid, corners with two equivalent O(4)LiYb2Ti trigonal pyramids,  an edgeedge with one O(6)Yb3Ti tetrahedra, and  an edgeedge with one O(2)Yb3TiO trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(1), one Yb(1), one Yb(3), and one Ti(2) atom to form OLiYb2Ti trigonal pyramids that share  a cornercorner with one O(6)Yb3Ti tetrahedra, corners with two equivalent O(1)Yb3Ti tetrahedra, corners with two equivalent O(3)Yb3Ti tetrahedra, and  a cornercorner with one O(2)Yb3TiO trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Yb(2), one Yb(4), and one Ti(2) atom. In the sixth O site, O(6) is bonded to one Yb(2), one Yb(3), one Yb(4), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share  a cornercorner with one O(3)Yb3Ti tetrahedra,  a cornercorner with one O(2)Yb3TiO trigonal bipyramid,  a cornercorner with one O(4)LiYb2Ti trigonal pyramid,  an edgeedge with one O(1)Yb3Ti tetrahedra,  an edgeedge with one O(3)Yb3Ti tetrahedra, and  an edgeedge with one O(2)Yb3TiO trigonal bipyramid. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(3), one Yb(4), one Ti(1), and one O(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(1), one Yb(3), one Ti(1), and one Ti(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Yb(1), one Yb(2), one Yb(3), one Yb(4), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Yb(2), two equivalent Yb(4), and one Ti(1) atom.