Materials Data on MgTi2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1706874· OSTI ID:1706874

MgTi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent MgMg3Ti9 cuboctahedra, corners with six equivalent TiMg5Ti7 cuboctahedra, edges with four equivalent MgMg3Ti9 cuboctahedra, edges with five equivalent TiMg5Ti7 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with eight equivalent TiMg5Ti7 cuboctahedra. There are one shorter (2.89 Å) and two longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.18 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg3Ti9 cuboctahedra, corners with six equivalent TiMg5Ti7 cuboctahedra, edges with five equivalent MgMg3Ti9 cuboctahedra, edges with six equivalent TiMg5Ti7 cuboctahedra, faces with five equivalent TiMg5Ti7 cuboctahedra, and faces with eight equivalent MgMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.93 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and seven Ti atoms. There are two shorter (2.80 Å) and two longer (2.93 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: 1706874
• Report Number(s): mp-1094511
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi2
crystal structure