Materials Data on MgTi by Materials Project

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

DOI:https://doi.org/10.17188/1749647· OSTI ID:1749647

MgTi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve equivalent TiMg8Ti4 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve equivalent MgMg4Ti8 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.04 Å. Ti is bonded to eight equivalent Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg4Ti8 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve equivalent TiMg8Ti4 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.03 Å) Ti–Ti bond lengths.

• 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: 1749647
• Report Number(s): mp-1094337
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi
crystal structure