Materials Data on Fe(SeO3)2 by Materials Project

Abstract

Fe(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Se5+ atom.