Materials Data on TiNi by Materials Project

Abstract

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Ni atoms. There are six shorter (2.50 Å) and two longer (2.66 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.43–2.88 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.73 Å. There are three 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 8-coordinate geometry to eight Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti and one Ni atom.