Materials Data on La3ScO6 by Materials Project

Abstract

La3ScO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with two ScO6 octahedra, corners with four equivalent LaO6 pentagonal pyramids, edges with two ScO6 octahedra, and edges with four equivalent LaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of La–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OLa3Sc trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent La3+ and one Sc3+ atom.