Materials Data on CeMg14Cu by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740551· OSTI ID:1740551

Mg14CeCu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.26 Å. Both Mg–Cu bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.36 Å. Both Mg–Ce bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cu bond length is 3.01 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Cu2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Cu2 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: 1740551
• Report Number(s): mp-1099091
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cu-Mg
CeMg14Cu
crystal structure