Materials Data on Tm(SiNi5)2 by Materials Project

Abstract

TmNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tm–Ni bond distances ranging from 2.87–3.06 Å. All Tm–Si bond lengths are 3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form NiTm2Si2Ni8 cuboctahedra that share corners with six equivalent SiTm2Ni10 cuboctahedra, corners with twelve NiTm2Si2Ni8 cuboctahedra, edges with four equivalent NiTm2Si2Ni8 cuboctahedra, edges with four equivalent SiTm2Ni10 cuboctahedra, faces with two equivalent SiTm2Ni10 cuboctahedra, and faces with twelve NiTm2Si2Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.46 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 Tm, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.96 Å. Both Ni–Si bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form distorted NiTm2Si2Ni8 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with two equivalent SiTm2Ni10 cuboctahedra, edges with five NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with eleven NiTm2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Tm and ten Ni atoms to form distorted SiTm2Ni10 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with eight NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with ten NiTm2Si2Ni8 cuboctahedra.