Materials Data on H5SeNO4 by Materials Project

Abstract

NH4HSeO4 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of six ammonium molecules and six HSeO4 ribbons oriented in the (0, 0, 1) direction. In each HSeO4 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.