CsMg6Ti crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); and eight Mg(2,2) atoms. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1); two equivalent Mg(1); and eight Mg(2,2) atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight Mg(2,2) atoms.
CsMg6Ti crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); and eight Mg(2,2) atoms. Both Cs(1)-Cs(1) bond lengths are 3.43 Å. All Cs(1)-Mg(1) bond lengths are 4.00 Å. All Cs(1)-Mg(2,2) bond lengths are 3.72 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1); two equivalent Mg(1); and eight Mg(2,2) atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.43 Å. All Mg(1)-Mg(2,2) bond lengths are 3.34 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg(2)-Mg(2,2) bond lengths. Both Mg(2)-Ti(1) bond lengths are 2.91 Å. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. Both Mg(2)-Mg(2) bond lengths are 3.43 Å. Both Mg(2)-Ti(1) bond lengths are 2.91 Å. Ti(1) is bonded in a body-centered cubic geometry to eight Mg(2,2) atoms.