Materials Data on Ti2NbNi9 by Materials Project

Abstract

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are three shorter (2.55 Å) and nine longer (2.56 Å) Ti–Ni bond lengths. 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 NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.60 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with twelve NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Nb–Ni bond lengths. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded to two Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 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 NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventh 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 two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the ninth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. In the twelfth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.58 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. In the fifteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra.