Materials Data on LaCeMg6 by Materials Project

Dataset · Wed Apr 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1655545· OSTI ID:1655545

Mg6CeLa 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 to eight Mg, two equivalent Ce, and two equivalent La atoms to form MgLa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeLa2Mg10 cuboctahedra, corners with four equivalent LaCe2Mg10 cuboctahedra, corners with ten equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent CeLa2Mg10 cuboctahedra, edges with two equivalent LaCe2Mg10 cuboctahedra, edges with six MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with six MgLa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.34 Å. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Ce bond lengths. There are one shorter (3.37 Å) and one longer (3.44 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.55 Å. Both Mg–Ce bond lengths are 3.32 Å. Both Mg–La bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–La bond lengths are 3.42 Å. In the fourth 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, edges with four equivalent CeLa2Mg10 cuboctahedra, edges with eight equivalent MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with six MgLa2Ce2Mg8 cuboctahedra, and faces with six equivalent LaCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.39 Å. Ce is bonded to ten Mg and two equivalent La atoms to form CeLa2Mg10 cuboctahedra that share corners with four equivalent LaCe2Mg10 cuboctahedra, corners with six equivalent CeLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent LaCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with six MgLa2Ce2Mg8 cuboctahedra. Both Ce–La bond lengths are 3.34 Å. La is bonded to ten Mg and two equivalent Ce atoms to form LaCe2Mg10 cuboctahedra that share corners with four equivalent CeLa2Mg10 cuboctahedra, corners with six equivalent LaCe2Mg10 cuboctahedra, corners with eight equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent CeLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with ten MgLa2Ce2Mg8 cuboctahedra.

• 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: 1655545
• Report Number(s): mp-1017490
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-La-Mg
LaCeMg6
crystal structure