Materials Data on Li2Pd(N2O5)2 by Materials Project

Abstract

Li2N3O8PdNO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four nitrous acid molecules; four palladium on carbon molecules; and two Li2N3O8 ribbons oriented in the (1, 0, 0) direction. In each Li2N3O8 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) N–O bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one N4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.