Materials Data on MgTi2 by Materials Project

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

DOI:https://doi.org/10.17188/1652040· OSTI ID:1652040

MgTi2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with eight equivalent TiMg5Ti7 cuboctahedra, edges with ten equivalent MgMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen equivalent TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Ti bond distances ranging from 2.94–3.04 Å. Ti is bonded to five equivalent Mg and seven equivalent Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen equivalent TiMg5Ti7 cuboctahedra, faces with eight equivalent MgMg2Ti10 cuboctahedra, and faces with twelve equivalent TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–3.05 Å.

• 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: 1652040
• Report Number(s): mp-1094381
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi2
crystal structure