Materials Data on NaSrMg14 by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1652747· OSTI ID:1652747

NaSrMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with eighteen MgNaSrMg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.33 Å) Na–Mg bond lengths. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with eighteen MgNaSrMg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgSr2Mg10 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.34 Å) Sr–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with sixteen MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.40 Å. In the third Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with fourteen MgSr2Mg10 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNaSrMg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.29 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with sixteen MgNaSrMg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eighteen MgSr2Mg10 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.28 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to one Na, one Sr, and ten Mg atoms to form distorted MgNaSrMg10 cuboctahedra that share corners with eighteen MgNaSrMg10 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one SrMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.44 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgNaSrMg10 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, and faces with fourteen MgNa2Mg10 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: 1652747
• Report Number(s): mp-1026674
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Na-Sr
NaSrMg14
crystal structure