Materials Data on Mg6TiCd by Materials Project
Mg6TiCd 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 to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with four equivalent CdMg10Ti2 cuboctahedra, corners with ten equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Ti bond lengths. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with ten MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. Both Mg–Ti bond lengths are 3.07 Å. Both Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Cd2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.10 Å. Ti is bonded to ten Mg and two equivalent Cd atoms to form TiMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ti2 cuboctahedra, corners with six equivalent TiMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. Both Ti–Cd bond lengths are 3.14 Å. Cd is bonded to ten Mg and two equivalent Ti atoms to form CdMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with six equivalent CdMg10Ti2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra.