Materials Data on NaMg6Sn by Materials Project

Dataset · Thu Apr 13 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1654565· OSTI ID:1654565

NaMg6Sn 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 Sn atoms to form NaMg10Sn2 cuboctahedra that share corners with six equivalent NaMg10Sn2 cuboctahedra, corners with twelve MgNa2Mg8Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.22–3.26 Å. Both Na–Sn bond lengths are 3.21 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. Both Mg–Na bond lengths are 3.22 Å. There are a spread of Mg–Mg bond distances ranging from 3.19–3.31 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.31 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Sn2 cuboctahedra, and faces with twelve MgNa2Mg8Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. Both Mg–Sn bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Sn bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with sixteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with six equivalent SnNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg8Sn2 cuboctahedra. The Mg–Mg bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. Both Mg–Sn bond lengths are 3.21 Å. Sn is bonded to two equivalent Na and ten Mg atoms to form SnNa2Mg10 cuboctahedra that share corners with six equivalent SnNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Sn2 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with fourteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 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: 1654565
• Report Number(s): mp-1021414
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Na-Sn
NaMg6Sn
crystal structure