Materials Data on KH2SeNO3 by Materials Project

Abstract

KNH2SeO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KNH2SeO3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Se2- atom. Both N–H bond lengths are 1.04 Å. The N–Se bond length is 1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. Se2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se2- atom.