Materials Data on Dy2Ni7 by Materials Project

Abstract

Dy2Ni7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.10 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.26 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Dy and six Ni atoms to form NiDy6Ni6 cuboctahedra that share corners with twelve NiDy5Ni7 cuboctahedra, edges with six equivalent NiDy6Ni6 cuboctahedra, and faces with eighteen NiDy5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiDy4Ni8 cuboctahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form NiDy4Ni8 cuboctahedra that share corners with sixteen NiDy4Ni8 cuboctahedra, edges with ten NiDy5Ni7 cuboctahedra, and faces with ten NiDy4Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to five Dy and seven Ni atoms to form distorted NiDy5Ni7 cuboctahedra that share corners with seventeen NiDy6Ni6 cuboctahedra, edges with eight NiDy4Ni8 cuboctahedra, and faces with fourteen NiDy6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.48 Å. In the seventh Ni site, Ni is bonded to five Dy and seven Ni atoms to form distorted NiDy5Ni7 cuboctahedra that share corners with seventeen NiDy6Ni6 cuboctahedra, edges with eight NiDy4Ni8 cuboctahedra, and faces with fourteen NiDy6Ni6 cuboctahedra.