Materials Data on Pr2(CoNi)5 by Materials Project

Abstract

Pr2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Pr–Co bond lengths are 2.88 Å. All Pr–Ni bond lengths are 3.19 Å. In the second Pr site, 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 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Pr, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.45 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 Pr and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the third 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 four equivalent CoPr4Co4Ni4 cuboctahedra, corners with twelve NiPr4Co5Ni3 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr4Co5Ni3 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form NiPr4Co4Ni4 cuboctahedra that share corners with four equivalent CoPr4Co4Ni4 cuboctahedra, corners with twelve NiPr4Co5Ni3 cuboctahedra, edges with ten NiPr4Co5Ni3 cuboctahedra, and faces with ten NiPr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Pr, five Co, and three Ni atoms to form NiPr4Co5Ni3 cuboctahedra that share corners with two equivalent CoPr4Co4Ni4 cuboctahedra, corners with fourteen NiPr4Co4Ni4 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight NiPr4Co4Ni4 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight NiPr4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å.