Materials Data on LiH6NO6 by Materials Project

Abstract

LiNH4O5H2O crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four water molecules and two LiNH4O5 ribbons oriented in the (0, 0, 1) direction. In each LiNH4O5 ribbon, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.22 Å) Li–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are two 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form a mixture of distorted corner and edge-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.