Mg6TiC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(4), two equivalent Ti(1), and one C(1) atom. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(4), two equivalent Ti(1), and two equivalent C(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Ti(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent C(1) atoms to form a mixture of distorted face and corner-sharing TiMg10C2 cuboctahedra. C(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms.
Mg6TiC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(4), two equivalent Ti(1), and one C(1) atom. Both Mg(1)-Mg(4) bond lengths are 3.13 Å. There is one shorter (3.28 Å) and one longer (3.42 Å) Mg(1)-Ti(1) bond length. The Mg(1)-C(1) bond length is 2.33 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(4), two equivalent Ti(1), and two equivalent C(1) atoms. The Mg(2)-Mg(4) bond length is 2.98 Å. Both Mg(2)-Ti(1) bond lengths are 2.92 Å. Both Mg(2)-C(1) bond lengths are 2.62 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Ti(1) atoms. Both Mg(3)-Mg(4) bond lengths are 2.85 Å. Both Mg(3)-Ti(1) bond lengths are 2.86 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent C(1) atoms to form a mixture of distorted face and corner-sharing TiMg10C2 cuboctahedra. Both Ti(1)-C(1) bond lengths are 3.03 Å. C(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms.