Materials Data on MgTi2 by Materials Project

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

DOI:https://doi.org/10.17188/1717746· OSTI ID:1717746

MgTi2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.97 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.13 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–3.11 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.10 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, edges with ten TiMg3Ti9 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.04 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.88 Å. In the fourth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. Both Ti–Ti bond lengths are 2.88 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: 1717746
• Report Number(s): mp-1094325
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ti
MgTi2
crystal structure