Materials Data on Rh2O3 by Materials Project

Abstract

Rh2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Rh–O bond distances ranging from 1.98–2.24 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Rh–O bond distances ranging from 1.99–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rh3+ atoms to form distorted ORh4 tetrahedra that share corners with seven equivalent ORh5 square pyramids, corners with two equivalent ORh4 tetrahedra, an edgeedge with one ORh5 square pyramid, and edges with two equivalent ORh4 tetrahedra. In the second O2- site, O2- is bonded to five Rh3+ atoms to form distorted ORh5 square pyramids that share corners with seven equivalent ORh4 tetrahedra, edges with four equivalent ORh5 square pyramids, and an edgeedge with one ORh4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms.