Materials Data on Mg14TiFe by Materials Project

Dataset · Wed May 17 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653412· OSTI ID:1653412

Mg14TiFe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with sixteen MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. Both Mg–Fe bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. Both Mg–Ti bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg, one Ti, and one Fe atom to form distorted MgMg10TiFe cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with fourteen MgMg10Fe2 cuboctahedra, a faceface with one TiMg12 cuboctahedra, a faceface with one FeMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.28 Å. The Mg–Ti bond length is 3.08 Å. The Mg–Fe bond length is 3.00 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 MgMg10Fe2 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with fourteen MgMg10Fe2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Fe2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 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: 1653412
• Report Number(s): mp-1027878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Ti
Mg14TiFe
crystal structure