Materials Data on Ti4Co5Ni by Materials Project

Abstract

Ti4Co5Ni crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 9-coordinate geometry to eight Co and one Ni atom. There are four shorter (2.48 Å) and four longer (2.65 Å) Ti–Co bond lengths. The Ti–Ni bond length is 2.56 Å. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight Co atoms. There are four shorter (2.55 Å) and four longer (2.60 Å) Ti–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ni atoms. All Co–Ni bond lengths are 2.51 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Ni is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Co atoms.