Materials Data on Ho2(SeO4)3 by Materials Project

Abstract

Ho2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.21–2.25 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom.