Materials Data on LiH4SeNO4 by Materials Project

Abstract

LiNH4SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two LiNH4SeO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.72 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom.