Materials Data on Ho2SeOF2 by Materials Project

Abstract

Ho2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.02 Å) and two longer (3.04 Å) Ho–Se bond lengths. There are one shorter (2.25 Å) and two longer (2.26 Å) Ho–O bond lengths. The Ho–F bond length is 2.42 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Ho–Se bond lengths are 3.05 Å. The Ho–O bond length is 2.27 Å. There are a spread of Ho–F bond distances ranging from 2.35–2.42 Å. Se2- is bonded in a 6-coordinate geometry to six Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with two equivalent OHo4 tetrahedra, corners with two equivalent FHo4 tetrahedra, edges with two equivalent OHo4 tetrahedra, and edges with two equivalent FHo4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ho3+ atoms. In the second F1- site, F1- is bonded to four Ho3+ atoms to form distorted FHo4 tetrahedra that share corners with two equivalent OHo4 tetrahedra, corners with six equivalent FHo4 tetrahedra, and edges with two equivalent OHo4 tetrahedra.