Materials Data on Mg15Ni by Materials Project

Dataset · Fri Apr 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653664· OSTI ID:1653664

Mg15Ni 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six equivalent MgMg12 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.17 Å) Mg–Mg bond lengths. 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 eighteen MgMg12 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.20 Å. Both Mg–Ni bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ni bond length is 2.97 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, and faces with fourteen MgMg12 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: 1653664
• Report Number(s): mp-1023622
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ni
Mg15Ni
crystal structure