Materials Data on RbCa(H2N)3 by Materials Project

Abstract

RbCa(NH2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent N3- and ten H1+ atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 2.96–3.30 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are four shorter (2.49 Å) and two longer (2.57 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom.