Materials Data on Mg14FeNi by Materials Project

Dataset · Wed May 17 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1652944· OSTI ID:1652944

Mg14FeNi 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 Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. Both Mg–Fe bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.07 Å. Both Mg–Ni bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and one Ni atom. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Fe bond length is 2.94 Å. The Mg–Ni bond length is 2.95 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 MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg10Ni2 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: 1652944
• Report Number(s): mp-1027889
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Ni
Mg14FeNi
crystal structure