DOI: 10.17188/1683087
title: Materials Data on Ti8GaCo4Si3 by Materials Project

description: Ti8Co4GaSi3 is Zintl Phase-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, and four Si atoms. All Ti–Ti bond lengths are 2.61 Å. There are three shorter (3.01 Å) and three longer (3.02 Å) Ti–Co bond lengths. There are one shorter (2.60 Å) and three longer (2.61 Å) Ti–Si bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, and four Si atoms. All Ti–Ti bond lengths are 2.61 Å. There are three shorter (2.99 Å) and three longer (3.01 Å) Ti–Co bond lengths. There are one shorter (2.60 Å) and three longer (2.61 Å) Ti–Si 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 (2.61 Å) and one longer (2.64 Å) Ti–Ti bond lengths. There are three shorter (3.05 Å) and three longer (3.08 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 2.63 Å. The Ti–Si bond length is 2.61 Å. In the fourth 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 (2.59 Å) and three longer (2.62 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 2.62 Å. All Ti–Si bond lengths are 2.61 Å. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four Co, and six Si atoms. There are one shorter (2.53 Å) and three longer (2.62 Å) Ti–Co bond lengths. There are three shorter (3.00 Å) and three longer (3.03 Å) Ti–Si bond lengths. In the sixth 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 (2.64 Å) and one longer (2.69 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.03 Å. All Ti–Si bond lengths are 3.03 Å. In the seventh 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 (2.60 Å) and one longer (2.61 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.02 Å. All Ti–Si bond lengths are 3.01 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four Co, and six Si atoms. There are one shorter (2.60 Å) and three longer (2.62 Å) Ti–Co bond lengths. There are three shorter (3.01 Å) and three longer (3.02 Å) Ti–Si bond lengths. There are four 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 2.64 Å. The Co–Si bond length is 2.53 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to ten Ti and four Si atoms. There are one shorter (2.58 Å) and three longer (2.62 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 8-coordinate geometry to ten Ti and four Si atoms. There are one shorter (2.57 Å) and three longer (2.63 Å) Co–Si bond lengths. 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 2.69 Å. All Co–Si bond lengths are 2.60 Å. Ga is bonded in a 8-coordinate geometry to ten Ti and four Co atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to ten Ti and four Co atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to ten Ti and four Co atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to ten Ti and four Co atoms.