MgYb2Ti2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Yb(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. There are two inequivalent Yb sites. In the first Yb site, 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 Ti(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra,  a faceface with one Yb(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three 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 31-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.
MgYb2Ti2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Yb(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. All Mg(1)-O(1) bond lengths are 2.10 Å. All Mg(1)-O(2) bond lengths are 2.19 Å. There are two inequivalent Yb sites. In the first Yb site, 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 Ti(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. All Yb(1)-O(1) bond lengths are 2.25 Å. All Yb(1)-O(2) bond lengths are 2.27 Å. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Yb(2)-O(1) bond lengths are 2.62 Å. All Yb(2)-O(2) bond lengths are 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra,  a faceface with one Yb(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. All Ti(1)-O(1) bond lengths are 1.98 Å. All Ti(1)-O(2) bond lengths are 2.15 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three 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 31-48°. All Ti(2)-O(1) bond lengths are 2.14 Å. All Ti(2)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.