Materials Data on Cs3ZnH5 by Materials Project
Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are two shorter (3.10 Å) and six longer (3.25 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.07 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.