Materials Data on Fe2H6(SeO4)3 by Materials Project

Abstract

Fe2H6(SeO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.