Materials Data on CsMg6C by Materials Project

CsMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. Both Cs–Cs bond lengths are 3.38 Å. There are a spread of Cs–Mg bond distances ranging from 3.46–4.23 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent C atoms. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–C bond lengths are 2.26 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Cs, three Mg, and one C atom. The Mg–Mg bond length is 3.39 Å. The Mg–C bond length is 2.36 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of face and corner-sharing MgCs2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.