Materials Data on Ho2(SeO3)3 by Materials Project

Abstract

Ho2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.46 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.61 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ho3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom.