Materials Data on LaMg14Cr by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1673123· OSTI ID:1673123

Mg14LaCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.39 Å. Both Mg–La bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.28 Å. Both Mg–Cr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to ten Mg, one La, and one Cr atom to form distorted MgLaMg10Cr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgLa2Mg10 cuboctahedra, a faceface with one LaMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.28 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.29 Å. The Mg–Cr bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with three equivalent LaMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgLa2Mg10 cuboctahedra. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgLa2Mg10 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 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: 1673123
• Report Number(s): mp-1026750
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-Mg
LaMg14Cr
crystal structure