Materials Data on CsCa(NO2)3 by Materials Project

Abstract

CsCa(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.43 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.61 Å) Ca–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom.