Materials Data on CeMg5 by Materials Project

Abstract

Mg5Ce crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. Both Mg–Ce bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe2Mg10 cuboctahedra, faces with five equivalent CeCe2Mg10 cuboctahedra, and faces with eight MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.34 Å. There are two shorter (3.43 Å) and one longer (3.45 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with eight MgCe3Mg9 cuboctahedra, faces with three equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.44 Å. Both Mg–Ce bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with five MgCe3Mg9 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.31 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.35 Å. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.