Materials Data on Ho3ScO6 by Materials Project

Abstract

Ho3ScO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with two ScO6 octahedra, corners with four equivalent HoO6 pentagonal pyramids, edges with two ScO6 octahedra, and edges with four equivalent HoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Ho–O bond distances ranging from 2.22–2.34 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 HoO6 pentagonal pyramids and edges with six equivalent HoO6 pentagonal pyramids. All Sc–O bond lengths are 2.12 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent HoO6 pentagonal pyramids and edges with six equivalent HoO6 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 in a distorted see-saw-like geometry to three equivalent Ho3+ and one Sc3+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OHo3Sc trigonal pyramids.