Materials Data on Y2CoNi5 by Materials Project

Abstract

Y2CoNi5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.95 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Co and fifteen Ni atoms. All Y–Co bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y and nine Ni atoms to form distorted CoY3Ni9 cuboctahedra that share corners with three equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with six equivalent CoY3Ni9 cuboctahedra, a faceface with one CoY6Ni6 cuboctahedra, and faces with twenty-one NiY5Co2Ni5 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.44–2.87 Å. In the second Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with fifteen NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, a faceface with one CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with three equivalent CoY3Ni9 cuboctahedra, corners with twelve NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, and faces with nineteen NiY5CoNi6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Co–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5CoNi6 cuboctahedra, edges with eight NiY5CoNi6 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5CoNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Y, three equivalent Co, and six Ni atoms to form distorted NiY3Co3Ni6 cuboctahedra that share corners with six CoY3Ni9 cuboctahedra, corners with twelve NiY5Co2Ni5 cuboctahedra, edges with six equivalent NiY3Co3Ni6 cuboctahedra, faces with four CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the sixth Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5Co2Ni5 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.