Materials Data on CeMg14Co by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743418· OSTI ID:1743418

Mg14CeCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgCeMg10Co cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.39 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with eighteen MgCeMg10Co cuboctahedra, faces with two equivalent CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.34 Å. There are one shorter (3.27 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.08 Å) and one longer (3.50 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.50 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Co atom to form distorted MgCeMg10Co cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.41 Å. The Mg–Ce bond length is 3.27 Å. The Mg–Co bond length is 3.19 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Co atom. Both Mg–Mg bond lengths are 3.08 Å. The Mg–Co bond length is 2.97 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Ce bond length is 3.27 Å. Ce is bonded to ten Mg and two equivalent Co atoms to form distorted CeMg10Co2 cuboctahedra that share corners with six equivalent CeMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with twelve MgCeMg10Co cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Ce–Co bond lengths are 3.06 Å. Co is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

• 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: 1743418
• Report Number(s): mp-1099113
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Co-Mg
CeMg14Co
crystal structure