Materials Data on NaYMg6 by Materials Project

Dataset · Sun Apr 16 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672508· OSTI ID:1672508

NaMg6Y is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Y atoms to form NaY2Mg10 cuboctahedra that share corners with six equivalent NaY2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.25–3.39 Å. Both Na–Y bond lengths are 3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. There are one shorter (3.28 Å) and one longer (3.39 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, faces with six equivalent NaY2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.28 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are one shorter (3.31 Å) and three longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with sixteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with six equivalent YNa2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. Y is bonded to two equivalent Na and ten Mg atoms to form YNa2Mg10 cuboctahedra that share corners with six equivalent YNa2Mg10 cuboctahedra, corners with twelve MgNa2Y2Mg8 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with fourteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 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: 1672508
• Report Number(s): mp-1022638
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Na-Y
NaYMg6
crystal structure