Materials Data on MgTi by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720399· OSTI ID:1720399

MgTi crystallizes in the orthorhombic Pbcm 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 four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg7Ti5 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, a faceface with one TiMg4Ti8 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.33 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 two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with three equivalent TiMg4Ti8 cuboctahedra, and faces with nine MgMg7Ti5 cuboctahedra. There are two shorter (2.98 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg7Ti5 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with six equivalent TiMg4Ti8 cuboctahedra, and faces with eight MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.73–2.87 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. There are one shorter (2.71 Å) and two longer (2.87 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with ten MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.87 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: 1720399
• Report Number(s): mp-1094417
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi
crystal structure