Materials Data on MgNi5 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1699565· OSTI ID:1699565

MgNi5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ni atoms to form MgNi12 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with six equivalent MgNi12 cuboctahedra, edges with twelve NiMg2Ni10 cuboctahedra, and faces with twenty NiMg2Ni10 cuboctahedra. All Mg–Ni bond lengths are 2.55 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the second Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the fourth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are one shorter (2.51 Å) and three longer (2.55 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.55 Å. In the sixth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. There are two shorter (2.51 Å) and six longer (2.55 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. Both Ni–Mg bond lengths are 2.55 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the eighth Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.51 Å. In the ninth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. All Ni–Ni bond lengths are 2.55 Å.

• 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: 1699565
• Report Number(s): mp-1185921
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ni
MgNi5
crystal structure