Materials Data on ScRhO3 by Materials Project
ScRhO3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.27 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with five RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, edges with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Sc–O bond distances ranging from 2.07–2.29 Å. There are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and faces with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (2.08 Å) and two longer (2.12 Å) Rh–O bond lengths. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–O bond distances ranging from 2.06–2.08 Å. In the fourth Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and corners with four equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.06–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Rh3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sc3+ and two Rh3+ atoms. In the sixth O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids.