LiYb4Ti2O10 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a trigonal bipyramidal geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Yb(1), two equivalent Yb(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Yb(1), two equivalent Yb(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Yb(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded to one Yb(1), two equivalent Yb(2), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent O(4)Yb3Ti tetrahedra and corners with three equivalent O(6)Yb2Ti2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Yb(1), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Yb(2) and two equivalent Ti(1) atoms to form distorted corner-sharing OYb2Ti2 trigonal pyramids.
LiYb4Ti2O10 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a trigonal bipyramidal geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. The Li(1)-O(5) bond length is 1.88 Å. Both Li(1)-O(1) bond lengths are 1.96 Å. Both Li(1)-O(3) bond lengths are 2.08 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. The Yb(1)-O(1) bond length is 2.52 Å. The Yb(1)-O(2) bond length is 2.44 Å. The Yb(1)-O(4) bond length is 2.57 Å. The Yb(1)-O(5) bond length is 2.26 Å. There is one shorter (2.23 Å) and one longer (2.28 Å) Yb(1)-O(3) bond length. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Yb(2)-O(6) bond length is 2.45 Å. There is one shorter (2.33 Å) and one longer (2.77 Å) Yb(2)-O(1) bond length. There is one shorter (2.25 Å) and one longer (2.64 Å) Yb(2)-O(2) bond length. There is one shorter (2.26 Å) and one longer (2.31 Å) Yb(2)-O(4) bond length. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Ti(1)-O(1) bond length is 2.11 Å. The Ti(1)-O(2) bond length is 1.81 Å. The Ti(1)-O(3) bond length is 1.83 Å. The Ti(1)-O(4) bond length is 2.04 Å. The Ti(1)-O(5) bond length is 2.42 Å. The Ti(1)-O(6) bond length is 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Yb(1), two equivalent Yb(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Yb(1), two equivalent Yb(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Yb(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded to one Yb(1), two equivalent Yb(2), and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent O(4)Yb3Ti tetrahedra and corners with three equivalent O(6)Yb2Ti2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Yb(1), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Yb(2) and two equivalent Ti(1) atoms to form distorted corner-sharing OYb2Ti2 trigonal pyramids.