Materials Data on Mg3Ti by Materials Project
Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg10Ti2 cuboctahedra, corners with fourteen equivalent MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and one longer (3.12 Å) Mg–Ti bond lengths. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with fourteen equivalent TiMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.07 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1699039
- Report Number(s):
- mp-1094395
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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