Materials Data on CeMg12 by Materials Project

Abstract

Mg12Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.14 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.30 Å. Both Mg–Ce bond lengths are 3.64 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 3.00 Å. The Mg–Ce bond length is 3.64 Å. Ce is bonded in a 12-coordinate geometry to twenty Mg atoms.