Materials Data on TiNi by Materials Project

Abstract

NiTi is Tetraauricupride structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Ni atoms to form distorted TiTi4Ni8 cuboctahedra that share corners with twelve equivalent TiTi4Ni8 cuboctahedra, edges with eight equivalent TiTi4Ni8 cuboctahedra, edges with sixteen equivalent NiTi8Ni4 cuboctahedra, faces with eight equivalent NiTi8Ni4 cuboctahedra, and faces with ten equivalent TiTi4Ni8 cuboctahedra. All Ti–Ti bond lengths are 2.71 Å. There are a spread of Ti–Ni bond distances ranging from 2.59–2.71 Å. Ni is bonded to eight equivalent Ti and four equivalent Ni atoms to form distorted NiTi8Ni4 cuboctahedra that share corners with twelve equivalent NiTi8Ni4 cuboctahedra, edges with eight equivalent NiTi8Ni4 cuboctahedra, edges with sixteen equivalent TiTi4Ni8 cuboctahedra, faces with eight equivalent TiTi4Ni8 cuboctahedra, and faces with ten equivalent NiTi8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.