Materials Data on Ti8In4CoNi3 by Materials Project

Abstract

Ti8CoNi3In4 is Heusler-derived structured and crystallizes in the trigonal R-3m 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 Ni and four In atoms. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–Ni bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four In atoms. The Ti–Co bond length is 2.75 Å. All Ti–Ni bond lengths are 2.80 Å. All Ti–In bond lengths are 2.79 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. Co is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Ti atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Ti atoms.