Materials Data on Ti4GaCo2Si by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733613· OSTI ID:1733613

Ti4Co2GaSi is beta Np-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, three equivalent Ga, and one Si atom. There are three shorter (2.63 Å) and one longer (2.66 Å) Ti–Ti bond lengths. There are three shorter (3.07 Å) and three longer (3.09 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 2.64 Å. The Ti–Si bond length is 2.63 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, one Ga, and three equivalent Si atoms. There are one shorter (2.61 Å) and three longer (2.64 Å) Ti–Ti bond lengths. There are three shorter (2.99 Å) and three longer (3.01 Å) Ti–Co bond lengths. The Ti–Ga bond length is 2.64 Å. All Ti–Si bond lengths are 2.62 Å. In the third Ti site, Ti is bonded to four Ti, four Co, three equivalent Ga, and three equivalent Si atoms to form distorted face-sharing TiTi4Ga3Co4Si3 tetrahedra. There are one shorter (2.56 Å) and three longer (2.61 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.04 Å. All Ti–Si bond lengths are 3.03 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four Co, three equivalent Ga, and three equivalent Si atoms. There are three shorter (2.65 Å) and one longer (2.71 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.05 Å. All Ti–Si bond lengths are 3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to ten Ti, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.65 Å. The Co–Si bond length is 2.55 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to ten Ti, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.70 Å. All Co–Si bond lengths are 2.62 Å. Ga is bonded in a 8-coordinate geometry to ten Ti and four Co atoms. Si is bonded in a 8-coordinate geometry to ten Ti and four Co atoms.

• 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: 1733613
• Report Number(s): mp-1217150
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ga-Si-Ti
Ti4GaCo2Si
crystal structure