Materials Data on K4N2O5 by Materials Project

Abstract

K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.02 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom.