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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZnH4 by Materials Project

Cs2ZnH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.22–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.08–3.37 Å. Zn2+ is bonded in a tetrahedral geometry to four H1- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Zn–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗