Materials Data on YMg6C by Materials Project

Abstract

Mg6YC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.29 Å. The Mg–Y bond length is 3.29 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms. There are four shorter (3.01 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Y is bonded in a distorted linear geometry to four Mg and two equivalent C atoms. Both Y–C bond lengths are 2.39 Å. C is bonded in a rectangular see-saw-like geometry to two equivalent Mg and two equivalent Y atoms.