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 2-coordinate geometry to four Mg and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. Both Mg–B bond lengths are 2.95 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.87 Å) and two longer (2.96 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one B atom. There are one shorter (3.20 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.59 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.21 Å. Ce is bonded in a distorted bent 120 degrees geometry to two equivalent Mg and two equivalent B atoms. Both Ce–B bond lengths are 2.57 Å. B is bonded in a 4-coordinate geometry to six Mg and two equivalent Ce atoms.