Materials Data on BaMg6Sn by Materials Project
BaMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Sn atoms to form a mixture of corner and face-sharing BaMg10Sn2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.43–3.58 Å. Both Ba–Sn bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, eight Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.24–3.40 Å. The Mg–Sn bond length is 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four Mg, and two equivalent Sn atoms. There are one shorter (3.10 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Sn is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.