DOI: 10.17188/1189923
title: Materials Data on TiNi3 by Materials Project

description: Ni3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with twelve equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.55 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi4Ni8 cuboctahedra, edges with eighteen NiTi4Ni8 cuboctahedra, faces with eight TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.57 Å) Ti–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the fourth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve equivalent NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the fifth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the sixth Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra.