Materials Data on NaCo2H3(SeO5)2 by Materials Project

Abstract

Na(SeO2)2Co2HO4H2O2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two hydrogen molecules; two hydrogen peroxide molecules; two Co2HO4 ribbons oriented in the (0, 1, 0) direction; and two Na(SeO2)2 ribbons oriented in the (0, 1, 0) direction. In each Co2HO4 ribbon, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one O2- atom. In each Na(SeO2)2 ribbon, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.65 Å. In the second Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom.