Materials Data on Y2(CoNi)5 by Materials Project

Abstract

Y2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.87 Å) Y–Co bond lengths. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.16 Å. All Y–Ni bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Y, five Co, and four equivalent Ni atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.86 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Y, two equivalent Co, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form CoY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiY4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.44 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with ten NiY4Co5Ni3 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four Y, five Co, and three Ni atoms to form NiY4Co5Ni3 cuboctahedra that share corners with two equivalent CoY4Co4Ni4 cuboctahedra, corners with fourteen NiY4Co4Ni4 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight NiY4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.