Materials Data on InRhO3 by Materials Project

Abstract

RhInO3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–O bond distances ranging from 2.07–2.10 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–O bond distances ranging from 2.09–2.14 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.07 Å) and two longer (2.09 Å) Rh–O bond lengths. In the fourth Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.08 Å) and two longer (2.12 Å) Rh–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.32 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the second O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the third O2- site, O2- is bonded to two Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the fourth O2- site, O2- is bonded to two Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra.