Materials Data on CeMg14B by Materials Project

Abstract

Mg14CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.39 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.43 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent Ce, and one B atom. There are two shorter (2.97 Å) and two longer (3.34 Å) Mg–Mg bond lengths. There are one shorter (3.27 Å) and one longer (3.44 Å) Mg–Ce bond lengths. The Mg–B bond length is 2.51 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.13 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.45 Å. The Mg–Ce bond length is 3.30 Å. The Mg–B bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.18 Å. The Mg–Ce bond length is 3.17 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent Ce, and one B atom. Both Mg–Ce bond lengths are 3.62 Å. The Mg–B bond length is 2.58 Å. Ce is bonded in a 2-coordinate geometry to fourteen Mg and two equivalent B atoms. Both Ce–B bond lengths are 3.08 Å. B is bonded in a 6-coordinate geometry to eight Mg and two equivalent Ce atoms.