Ba5Yb2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Zr(1) is bonded to six equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Al(1) is bonded to one O(3) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra and  a cornercorner with one Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(2) is bonded to one Ba(2), three equivalent Ba(1), one Yb(1), and one Zr(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4YbZr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Yb(1), and one Al(1) atom.
Ba5Yb2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(2) atoms. There are three shorter (2.93 Å) and six longer (3.02 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(2)-O(2) bond lengths are 2.80 Å. All Ba(2)-O(1) bond lengths are 3.07 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ba(3)-O(1) bond lengths are 2.91 Å. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. All Yb(1)-O(1) bond lengths are 2.26 Å. All Yb(1)-O(2) bond lengths are 2.30 Å. Zr(1) is bonded to six equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr(1)-O(2) bond lengths are 2.11 Å. Al(1) is bonded to one O(3) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra and  a cornercorner with one Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Al(1)-O(3) bond length is 1.73 Å. All Al(1)-O(1) bond lengths are 1.76 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded to one Ba(2), three equivalent Ba(1), one Yb(1), and one Zr(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4YbZr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Yb(1), and one Al(1) atom.