Materials Data on Tb7NiI12 by Materials Project

Abstract

Tb7NiI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ni and five I atoms to form a mixture of distorted corner and edge-sharing TbNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Tb–Ni bond length is 2.66 Å. There are a spread of Tb–I bond distances ranging from 3.13–3.38 Å. In the second Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.09 Å. Ni is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.