Materials Data on Mg14SiNi by Materials Project

Dataset · Thu May 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1674740· OSTI ID:1674740

Mg14NiSi 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 Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with sixteen MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eighteen MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.10 Å. Both Mg–Ni bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. Both Mg–Si bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg, one Ni, and one Si atom to form distorted MgMg10SiNi cuboctahedra that share corners with eighteen MgMg10SiNi cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Ni2 cuboctahedra, a faceface with one NiMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. The Mg–Ni bond length is 3.00 Å. The Mg–Si bond length is 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ni, and one Si atom to form distorted MgMg10SiNi cuboctahedra that share corners with eighteen MgMg10SiNi cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Ni2 cuboctahedra, a faceface with one NiMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. The Mg–Ni bond length is 3.00 Å. The Mg–Si bond length is 3.11 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10SiNi cuboctahedra, edges with eighteen MgMg10Ni2 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgMg10Ni2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve equivalent MgMg10Si2 cuboctahedra, edges with eighteen MgMg10Ni2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Ni2 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with eighteen MgMg10Si2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eighteen MgMg10Si2 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: 1674740
• Report Number(s): mp-1028356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ni-Si
Mg14SiNi
crystal structure