Materials Data on Tb(SiNi5)2 by Materials Project

Abstract

TbNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.13 Å. Both Tb–Si bond lengths are 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.79 Å. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.34 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to one Tb and nine Ni atoms. The Ni–Ni bond length is 2.44 Å. Si is bonded in a 10-coordinate geometry to one Tb, eight Ni, and one Si atom. The Si–Si bond length is 2.59 Å.