Materials Data on CeSiNi4 by Materials Project

Abstract

CeNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.13 Å. All Ce–Si bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.91 Å. Both Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Si atoms to form NiCe4Si2Ni6 cuboctahedra that share corners with four equivalent SiCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Si2Ni6 cuboctahedra, edges with four equivalent SiCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Si2Ni6 cuboctahedra, faces with four equivalent SiCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ce and eight Ni atoms to form distorted SiCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Si2Ni6 cuboctahedra, corners with eight equivalent SiCe4Ni8 cuboctahedra, edges with two equivalent SiCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Si2Ni6 cuboctahedra, faces with two equivalent SiCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Si2Ni6 cuboctahedra.