Materials Data on Ce5Mg by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734077· OSTI ID:1734077

MgCe5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.49 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.15–3.55 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe10Mg2 cuboctahedra, faces with five equivalent MgCe10Mg2 cuboctahedra, and faces with fifteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.24–3.57 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.89–3.54 Å. In the fourth Ce site, Ce is bonded to one Mg and eleven Ce atoms to form distorted CeCe11Mg cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.43 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1734077
• Report Number(s): mp-1094871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
Ce5Mg
crystal structure