Materials Data on Ho2(WO4)3 by Materials Project

Abstract

Ho2W3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.27 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.28 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–35°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom.