Materials Data on La7CoI12 by Materials Project

Abstract

La7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 1–7°. The La–Co bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.26–3.50 Å. In the second 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 1–7°. The La–Co bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the third La site, La is bonded to six I atoms to form edge-sharing LaI6 octahedra. There are three shorter (3.20 Å) and three longer (3.27 Å) La–I bond lengths. Co is bonded in an octahedral geometry to six La atoms. There are four 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 distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms.