Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.40 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg8Ti4 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.03 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.87 Å. In the second Ti site, Ti is bonded to three Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.12 Å. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.02 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:
- 1753084
- Report Number(s):
- mp-1094346
- Country of Publication:
- United States
- Language:
- English
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