DOI: 10.17188/1676996
title: Materials Data on YZrCo6 by Materials Project

description: YZrCo6 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y and twelve Co atoms. All Y–Y bond lengths are 3.11 Å. There are a spread of Y–Co bond distances ranging from 2.83–3.12 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.39 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.82–3.05 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, one Zr, and twelve Co atoms. The Y–Zr bond length is 3.38 Å. There are a spread of Y–Co bond distances ranging from 2.82–3.14 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.14 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.12 Å. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoY3Zr3Co6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoY6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Y and six Co atoms to form CoY6Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the sixth Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the seventh Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the eighth Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYZr4Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the ninth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra. In the tenth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra.