Materials Data on Nd2(CoNi)5 by Materials Project

Abstract

Nd2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Nd–Co bond lengths. All Nd–Ni bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are six shorter (2.86 Å) and four longer (3.18 Å) Nd–Co bond lengths. All Nd–Ni bond lengths are 3.17 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.44 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 Nd and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Nd, four equivalent Co, and four equivalent Ni atoms to form CoNd4Co4Ni4 cuboctahedra that share corners with four equivalent CoNd4Co4Ni4 cuboctahedra, corners with twelve NiNd4Co5Ni3 cuboctahedra, edges with two equivalent CoNd4Co4Ni4 cuboctahedra, edges with eight equivalent NiNd4Co5Ni3 cuboctahedra, faces with two equivalent CoNd4Co4Ni4 cuboctahedra, and faces with eight equivalent NiNd4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nd, four equivalent Co, and four equivalent Ni atoms to form NiNd4Co4Ni4 cuboctahedra that share corners with four equivalent CoNd4Co4Ni4 cuboctahedra, corners with twelve NiNd4Co5Ni3 cuboctahedra, edges with ten NiNd4Co5Ni3 cuboctahedra, and faces with ten NiNd4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four Nd, five Co, and three Ni atoms to form NiNd4Co5Ni3 cuboctahedra that share corners with two equivalent CoNd4Co4Ni4 cuboctahedra, corners with fourteen NiNd4Co4Ni4 cuboctahedra, edges with two equivalent CoNd4Co4Ni4 cuboctahedra, edges with eight NiNd4Co4Ni4 cuboctahedra, faces with two equivalent CoNd4Co4Ni4 cuboctahedra, and faces with eight NiNd4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å.