Materials Data on TiNi by Materials Project

Abstract

NiTi crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ni atoms to form a mixture of distorted edge and corner-sharing TiNi8 hexagonal bipyramids. There are a spread of Ti–Ni bond distances ranging from 2.33–2.62 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti and five Ni atoms. All Ti–Ti bond lengths are 2.60 Å. There are a spread of Ti–Ni bond distances ranging from 2.35–2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ti atoms to form a mixture of edge and corner-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni is bonded in a 8-coordinate geometry to five Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.60 Å.