DOI: 10.17188/1748521
title: Materials Data on YZr2Ni15 by Materials Project

description: YZr2Ni15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.78–2.91 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.79–2.92 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Y, two equivalent Zr, and nine Ni atoms to form distorted NiYZr2Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with four equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.79 Å. In the second Ni site, Ni is bonded to two equivalent Y, one Zr, and nine Ni atoms to form distorted NiY2ZrNi9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with two equivalent NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.89 Å. In the third Ni site, Ni is bonded to three Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, a cornercorner with one NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, and faces with eighteen NiYZr2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.36–2.80 Å. In the fourth Ni site, Ni is bonded to three equivalent Y and nine Ni atoms to form distorted NiY3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with three equivalent NiY3ZrNi12 tetrahedra, edges with six equivalent NiY3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.81 Å. In the fifth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiY2ZrNi9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiY2ZrNi9 cuboctahedra, and a faceface with one NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.79 Å. In the sixth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.80 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Y, three equivalent Zr, and twelve Ni atoms. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four Zr and twelve Ni atoms. In the ninth Ni site, Ni is bonded to three equivalent Y, one Zr, and twelve Ni atoms to form distorted NiY3ZrNi12 tetrahedra that share corners with twelve NiY2ZrNi9 cuboctahedra, faces with twenty-eight NiYZr2Ni9 cuboctahedra, and faces with six equivalent NiY3ZrNi12 tetrahedra.