Materials Data on MgTi2 by Materials Project
MgTi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (2.95 Å) and four longer (3.00 Å) Mg–Mg bond lengths. There are four shorter (3.05 Å) and two longer (3.26 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with four equivalent MgMg6Ti6 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.95 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:
- 1704564
- Report Number(s):
- mp-1094506
- Country of Publication:
- United States
- Language:
- English
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