Materials Data on NaMg14Ti by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1676110· OSTI ID:1676110

NaMg14Ti 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 equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Na–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.25 Å. Both Mg–Ti bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded to one Na, ten Mg, and one Ti atom to form distorted MgNaMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. The Mg–Ti bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgNa2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 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: 1676110
• Report Number(s): mp-1026483
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Na-Ti
NaMg14Ti
crystal structure