Materials Data on CeMg6B by Materials Project

Abstract

Mg6CeB 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 distorted single-bond geometry to two equivalent Mg and one B atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–B bond length is 2.60 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg, two equivalent Ce, and two equivalent B atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.16 Å. Both Mg–B bond lengths are 2.77 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 2.96 Å. Both Mg–Ce bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Ce is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both Ce–B bond lengths are 3.02 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent Ce atoms.