Materials Data on Rb3P3H5N by Materials Project

Abstract

Rb3P3NH5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Rb3P3NH5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent P+0.33- and one H+0.20+ atom. There are one shorter (3.48 Å) and one longer (3.75 Å) Rb–P bond lengths. The Rb–H bond length is 2.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent P+0.33- and two H+0.20+ atoms. There are one shorter (3.76 Å) and one longer (3.83 Å) Rb–P bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Rb–H bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three equivalent P+0.33- and two H+0.20+ atoms. There are a spread of Rb–P bond distances ranging from 3.53–3.74 Å. There are one shorter (2.83 Å) and one longer (2.91 Å) Rb–H bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to seven Rb1+ and two P+0.33- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. N3- is bonded in a trigonal non-coplanar geometry to three H+0.20+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom. In the fourth H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom.