Materials Data on RbLiH12Se3N4 by Materials Project

Abstract

RbLiN4H12Se3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two RbLiN4H12Se3 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight Se2- atoms. There are a spread of Rb–H bond distances ranging from 3.26–3.29 Å. There are a spread of Rb–Se bond distances ranging from 3.52–3.80 Å. Li1+ is bonded in a tetrahedral geometry to four N2- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.20 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Se2- atoms. Both Se–Se bond lengths are 2.39 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and one Se2- atom.