Materials Data on Mg14AlW by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1652142· OSTI ID:1652142

Mg14WAl 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 Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Al bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one W, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. The Mg–W bond length is 2.99 Å. The Mg–Al bond length is 3.07 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 six equivalent MgMg10Al2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with five MgMg10Al2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, edges with six equivalent MgMg10Al2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Al2 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: 1652142
• Report Number(s): mp-1028220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg-W
Mg14AlW
crystal structure