MgYb2Ti2O6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Yb(1) is bonded to six equivalent O(1) atoms to form distorted YbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Yb(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Yb(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. O(1) is bonded to one Mg(1), two equivalent Yb(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.
MgYb2Ti2O6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Mg(1)-O(1) bond lengths are 2.09 Å. Yb(1) is bonded to six equivalent O(1) atoms to form distorted YbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Yb(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are three shorter (2.28 Å) and three longer (2.38 Å) Yb(1)-O(1) bond lengths. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Yb(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are three shorter (2.03 Å) and three longer (2.20 Å) Ti(1)-O(1) bond lengths. O(1) is bonded to one Mg(1), two equivalent Yb(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.