Materials Data on CsNO3 by Materials Project

Abstract

CsNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.57 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom.