Materials Data on Rb2La10Co2I17 by Materials Project

Abstract

Rb2La10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to four I atoms. There are two shorter (4.18 Å) and two longer (4.30 Å) Rb–I bond lengths. There are four inequivalent La sites. In the first La site, La is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Co bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.20–3.47 Å. In the second La site, La is bonded to one Co and five I atoms to form distorted LaCoI5 octahedra that share corners with five LaCo2I4 octahedra and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. The La–Co bond length is 2.76 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the third La site, La is bonded to two equivalent Co and four I atoms to form a mixture of distorted edge and corner-sharing LaCo2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.75 Å) and one longer (2.95 Å) La–Co bond lengths. There are a spread of La–I bond distances ranging from 3.40–3.59 Å. In the fourth La site, La is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The La–Co bond length is 2.63 Å. There are a spread of La–I bond distances ranging from 3.26–3.49 Å. Co is bonded to six La atoms to form edge-sharing CoLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Rb and three La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Rb and two La atoms.