Materials Data on CoH4SeO5 by Materials Project

Abstract

CoH4SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CoH4SeO5 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.04–2.20 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Se4+ atom.