Materials Data on PrY(Co3Ni2)2 by Materials Project

Abstract

PrY(Co3Ni2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.19 Å. All Pr–Ni bond lengths are 3.20 Å. 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 2.85–3.19 Å. All Y–Ni bond lengths are 3.14 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.40 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.45 Å. 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 eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.46 Å. In the fourth Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form CoPr4Co4Ni4 cuboctahedra that share corners with eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.50 Å. Ni is bonded to two equivalent Pr, two equivalent Y, six Co, and two equivalent Ni atoms to form NiPr2Y2Co6Ni2 cuboctahedra that share corners with four CoY4Co4Ni4 cuboctahedra, corners with twelve equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with four CoY4Co4Ni4 cuboctahedra, edges with six equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with four CoY4Co4Ni4 cuboctahedra, and faces with six equivalent NiPr2Y2Co6Ni2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Ni–Ni bond lengths.