Materials Data on Mg5Ti by Materials Project
Mg5Ti crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.07 Å. 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 MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with five equivalent TiMg10Ti2 cuboctahedra, and faces with fifteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.13 Å. There are two shorter (3.12 Å) and one longer (3.15 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.07 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. Both Mg–Ti bond lengths are 3.11 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.10 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:
- 1686373
- Report Number(s):
- mp-1094486
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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