Materials Data on Dy(SiNi5)2 by Materials Project

Abstract

DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.07 Å. All Dy–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with six equivalent SiDy2Ni10 cuboctahedra, corners with twelve NiDy2Si2Ni8 cuboctahedra, edges with four equivalent NiDy2Si2Ni8 cuboctahedra, edges with four equivalent SiDy2Ni10 cuboctahedra, faces with two equivalent SiDy2Ni10 cuboctahedra, and faces with twelve NiDy2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Dy, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with two equivalent SiDy2Ni10 cuboctahedra, edges with five NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with eleven NiDy2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Dy and ten Ni atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with eight NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with ten NiDy2Si2Ni8 cuboctahedra.