Materials Data on Ti8Ga3Co4Si by Materials Project

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

DOI:https://doi.org/10.17188/1662461· OSTI ID:1662461

Ti8Co4Ga3Si is beta Np-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first 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 (2.60 Å) and three longer (2.62 Å) Ti–Ti bond lengths. All Ti–Co bond lengths are 3.00 Å. The Ti–Ga bond length is 2.61 Å. All Ti–Si bond lengths are 2.62 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, and four Ga atoms. There are three shorter (2.63 Å) and one longer (2.64 Å) Ti–Ti bond lengths. There are three shorter (3.04 Å) and three longer (3.07 Å) Ti–Co bond lengths. There are one shorter (2.62 Å) and three longer (2.63 Å) Ti–Ga bond lengths. In the third 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 (2.62 Å) and one longer (2.66 Å) Ti–Ti bond lengths. All Ti–Co bond lengths are 3.05 Å. All Ti–Ga bond lengths are 2.64 Å. The Ti–Si bond length is 2.62 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, and four Ga atoms. There are one shorter (2.62 Å) and three longer (2.63 Å) Ti–Ti bond lengths. There are three shorter (3.03 Å) and three longer (3.04 Å) Ti–Co bond lengths. There are one shorter (2.62 Å) and three longer (2.64 Å) Ti–Ga bond lengths. In the fifth 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 one shorter (2.61 Å) and three longer (2.66 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.03 Å. All Ti–Si bond lengths are 3.06 Å. In the sixth Ti site, Ti is bonded to four Ti, four Co, and three equivalent Si atoms to form distorted face-sharing TiTi4Co4Si3 tetrahedra. There are one shorter (2.51 Å) and three longer (2.62 Å) Ti–Co bond lengths. All Ti–Si bond lengths are 2.99 Å. In the seventh Ti site, Ti is bonded in a 4-coordinate geometry to four Ti and four Co atoms. There are one shorter (2.60 Å) and three longer (2.64 Å) Ti–Co bond lengths. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four Co, and six Ga atoms. There are three shorter (2.63 Å) and one longer (2.68 Å) Ti–Co bond lengths. There are three shorter (3.03 Å) and three longer (3.04 Å) Ti–Ga bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to ten Ti and four Ga atoms. There are one shorter (2.61 Å) and three longer (2.64 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to ten Ti and four Ga atoms. There are one shorter (2.61 Å) and three longer (2.64 Å) Co–Ga bond lengths. In the third 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 2.66 Å. The Co–Si bond length is 2.50 Å. In the fourth 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 2.66 Å. All Co–Si bond lengths are 2.63 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven Ti and four Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven Ti and four Co atoms. In the third Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven 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: 1662461
• Report Number(s): mp-1217313
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ga-Si-Ti
Ti8Ga3Co4Si
crystal structure