Materials Data on Ti8InCo3NiSn3 by Materials Project

Abstract

Ti8Co3NiInSn3 is Heusler-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 body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.68 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are one shorter (2.75 Å) and three longer (2.77 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.82 Å. The Ti–Ni bond length is 3.17 Å. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, three equivalent In, and one Sn atom. The Ti–Co bond length is 2.65 Å. All Ti–Ni bond lengths are 2.66 Å. All Ti–In bond lengths are 2.76 Å. The Ti–Sn bond length is 2.76 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Co, one In, and three equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.86 Å) Ti–Co bond lengths. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.79 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.69 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are three shorter (2.77 Å) and one longer (2.78 Å) Ti–Sn bond lengths. In the sixth Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, one In, and three equivalent Sn atoms. The Ti–Co bond length is 2.77 Å. All Ti–Ni bond lengths are 2.99 Å. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.75 Å. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to three equivalent Co, one Ni, three equivalent In, and one Sn atom. All Ti–Co bond lengths are 2.72 Å. The Ti–Ni bond length is 2.37 Å. All Ti–In bond lengths are 2.80 Å. The Ti–Sn bond length is 2.76 Å. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are three shorter (2.81 Å) and one longer (2.88 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti and three equivalent In atoms. All Co–In bond lengths are 3.16 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Ni is bonded in a 1-coordinate geometry to eight Ti and three equivalent In atoms. All Ni–In bond lengths are 2.95 Å. In is bonded in a 8-coordinate geometry to eight Ti, three equivalent Co, and three equivalent Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.