Materials Data on ZrTi2Ni9 by Materials Project

Abstract

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with six equivalent ZrNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with seven TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Zr–Ni bond distances ranging from 2.60–2.68 Å. 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 three equivalent ZrNi12 cuboctahedra, corners with six equivalent TiNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with three equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.55–2.61 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 NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZrTi3Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ti–Ni bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the second Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å. In the third Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.68 Å. Both Ni–Ti bond lengths are 2.60 Å. There are two shorter (2.50 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the fifth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the sixth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the seventh Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.60 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the tenth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.61 Å. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å.