Materials Data on Cs3NO4 by Materials Project

Abstract

Cs3NO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.49 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 1.40–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom.