Materials Data on Mg6ZrC by Materials Project

Abstract

Mg6ZrC 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 single-bond geometry to four Mg and one C atom. There are two shorter (2.99 Å) and two longer (3.36 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.44 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg and two equivalent C atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.71 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Zr bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.87 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Zr atoms.