Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Yb site, Yb(2) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form YbO8 hexagonal bipyramids that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-43°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OYb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Yb(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Yb(2) and two equivalent Yb(1) atoms.
Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Yb(1)-O(1) bond lengths are 2.35 Å. Both Yb(1)-O(2) bond lengths are 2.36 Å. Both Yb(1)-O(3) bond lengths are 2.35 Å. Both Yb(1)-O(5) bond lengths are 2.28 Å. In the second Yb site, Yb(2) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form YbO8 hexagonal bipyramids that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. Both Yb(2)-O(4) bond lengths are 2.65 Å. Both Yb(2)-O(5) bond lengths are 2.25 Å. All Yb(2)-O(1) bond lengths are 2.55 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-43°. Both Ti(1)-O(1) bond lengths are 1.95 Å. Both Ti(1)-O(2) bond lengths are 2.08 Å. Both Ti(1)-O(4) bond lengths are 1.90 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. Both Ti(2)-O(3) bond lengths are 1.99 Å. All Ti(2)-O(1) bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OYb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Yb(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Yb(2) and two equivalent Yb(1) atoms.