Materials Data on NdSiNi4 by Materials Project

Abstract

NdNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.