Materials Data on TbSiNi4 by Materials Project

Abstract

TbNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.11 Å. All Tb–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 Tb, five Ni, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.58 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Si atoms to form NiTb4Si2Ni6 cuboctahedra that share corners with four equivalent SiTb4Ni8 cuboctahedra, corners with twelve equivalent NiTb4Si2Ni6 cuboctahedra, edges with four equivalent SiTb4Ni8 cuboctahedra, edges with six equivalent NiTb4Si2Ni6 cuboctahedra, faces with four equivalent SiTb4Ni8 cuboctahedra, and faces with six equivalent NiTb4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Tb and eight Ni atoms to form distorted SiTb4Ni8 cuboctahedra that share corners with eight equivalent NiTb4Si2Ni6 cuboctahedra, corners with eight equivalent SiTb4Ni8 cuboctahedra, edges with two equivalent SiTb4Ni8 cuboctahedra, edges with eight equivalent NiTb4Si2Ni6 cuboctahedra, faces with two equivalent SiTb4Ni8 cuboctahedra, and faces with eight equivalent NiTb4Si2Ni6 cuboctahedra.