Materials Data on MgTi by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1708795· OSTI ID:1708795

MgTi is TlF-II structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve equivalent TiMg6Ti6 cuboctahedra, edges with eight equivalent MgMg6Ti6 cuboctahedra, edges with ten equivalent TiMg6Ti6 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.47 Å. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg6Ti6 cuboctahedra, edges with eight equivalent TiMg6Ti6 cuboctahedra, edges with ten equivalent MgMg6Ti6 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.94 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: 1708795
• Report Number(s): mp-1094342
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi
crystal structure