Materials Data on NaMg6C by Materials Project

Abstract

NaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Mg atoms. There are two shorter (3.07 Å) and four longer (3.20 Å) Na–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.43 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Na and two equivalent C atoms. Both Mg–C bond lengths are 2.25 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Na and two equivalent Mg atoms. Both Mg–Mg bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.