Materials Data on Tb6IrI10 by Materials Project

Abstract

Tb6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Ir bond length is 2.76 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.34 Å. In the second Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.06–3.34 Å. In the third Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.70 Å. There are a spread of Tb–I bond distances ranging from 3.12–3.34 Å. Ir is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.