Materials Data on Pr2(CoCu)5 by Materials Project

Abstract

Pr2(CoCu)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 ten Co and eight equivalent Cu atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.26 Å. All Pr–Cu bond lengths are 3.22 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Pr–Co bond lengths. There are eight shorter (3.24 Å) and four longer (3.26 Å) Pr–Cu bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.52 Å) Co–Cu bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr, three Co, and four equivalent Cu atoms. There are two shorter (2.41 Å) and one longer (2.59 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.54 Å. In the third Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CoPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight equivalent CuPr4Co5Cu3 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight equivalent CuPr4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CuPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with ten CuPr4Co5Cu3 cuboctahedra, and faces with ten CuPr4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to four Pr, five Co, and three Cu atoms to form CuPr4Co5Cu3 cuboctahedra that share corners with two equivalent CoPr4Co4Cu4 cuboctahedra, corners with fourteen CuPr4Co4Cu4 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight CuPr4Co4Cu4 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight CuPr4Co4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å.