Materials Data on Rb2CaH8(N3O)4 by Materials Project

Abstract

Rb2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.16 Å. Both Rb–O bond lengths are 3.18 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.74 Å. All Ca–O bond lengths are 2.42 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.18 Å. The N–H bond length is 1.87 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Ca2+, and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one Ca2+, and two H1+ atoms.