Materials Data on TiNi by Materials Project

Abstract

NiTi is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first 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 2.50–2.89 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three Ti and eight Ni atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.45–2.94 Å. In the third 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 2.48–2.91 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.81 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.80 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.81 Å. In the seventh 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 2.48–2.80 Å. In the eighth 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 2.48–2.79 Å. In the ninth 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 2.48–2.79 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 11-coordinate geometry to eight Ti and three Ni atoms. All Ni–Ni bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and three Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.74–2.76 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom.