Materials Data on NaMg3 by Materials Project

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

DOI:https://doi.org/10.17188/1315331· OSTI ID:1315331

NaMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.34 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with four equivalent MgNa4Mg8 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.34 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: 1315331
• Report Number(s): mp-976768
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Na
NaMg3
crystal structure