Materials Data on CsMg6Fe by Materials Project
CsMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Cs–Mg bond distances ranging from 4.18–4.28 Å. Both Cs–Fe bond lengths are 4.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Fe atom. There are two shorter (2.99 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.63 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.03 Å. Both Mg–Fe bond lengths are 2.87 Å. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Fe is bonded in a 6-coordinate geometry to two equivalent Cs and six Mg atoms.