Materials Data on CrHSe3O8 by Materials Project

Abstract

Cr(SeO2OH)(Se2O5) crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cr(SeO2OH)(Se2O5) sheet oriented in the (-1, 0, 2) direction. Cr5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.68–2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–2.05 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in an L-shaped geometry to two O2- atoms. Both Se–O bond lengths are 1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+, one H1+, and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one Se+3.33+ atom.