Materials Data on MgTi by Materials Project

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

DOI:https://doi.org/10.17188/1741418· OSTI ID:1741418

MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six TiMg4Ti8 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.29 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–3.00 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 3.00 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: 1741418
• Report Number(s): mp-1094345
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi
crystal structure