Materials Data on Mg6CdB by Materials Project

Mg6CdB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cd, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.21 Å. Both Mg–Cd bond lengths are 3.05 Å. Both Mg–B bond lengths are 3.00 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Cd bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form distorted MgMg10B2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–B bond lengths are 2.97 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 12-coordinate geometry to ten Mg atoms.