Materials Data on Ir4C5 by Materials Project

Abstract

Ir4C5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 4-coordinate geometry to eight C+2.40- atoms. There are four shorter (2.10 Å) and four longer (2.63 Å) Ir–C bond lengths. In the second Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.10 Å) and two longer (2.30 Å) Ir–C bond lengths. In the third Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of face, edge, and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ir–C bond distances ranging from 2.14–2.20 Å. In the fourth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ir–C bond distances ranging from 2.05–2.30 Å. In the fifth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing IrC6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ir–C bond distances ranging from 2.11–2.20 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the second C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to five Ir3+ atoms.