Materials Data on Er6NiI10 by Materials Project

Abstract

Er6NiI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Er–Ni bond length is 2.63 Å. There are a spread of Er–I bond distances ranging from 3.02–3.33 Å. In the second Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Er–Ni bond length is 2.64 Å. There are a spread of Er–I bond distances ranging from 3.03–3.34 Å. In the third Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Er–Ni bond length is 2.61 Å. There are a spread of Er–I bond distances ranging from 3.09–3.34 Å. Ni is bonded in an octahedral geometry to six Er atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Er atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Er atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.