Materials Data on K3ZnH5 by Materials Project
K3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.75–2.98 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.80 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.