Materials Data on TaTiNi6 by Materials Project

Abstract

TiTaNi6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ti–Ni bond lengths. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ta–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.63 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra.