Materials Data on Mg6TiC by Materials Project
Mg6TiC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–C bond lengths are 2.51 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg, two equivalent Ti, and one C atom. There are two shorter (3.21 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.88 Å. The Mg–C bond length is 2.79 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ti bond lengths are 3.06 Å. Ti is bonded in a water-like geometry to six Mg and two equivalent C atoms. Both Ti–C bond lengths are 2.02 Å. C is bonded in a 2-coordinate geometry to six Mg and two equivalent Ti atoms.