Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted linear geometry to two equivalent H(2) atoms. Zn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Zn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°.
Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. Both Cs(1)-H(2) bond lengths are 3.03 Å. There are two shorter (3.18 Å) and four longer (3.23 Å) Cs(1)-H(1) bond lengths. In the second Cs site, Cs(2) is bonded in a distorted linear geometry to two equivalent H(2) atoms. Both Cs(2)-H(2) bond lengths are 3.05 Å. Zn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. All Zn(1)-H(1) bond lengths are 1.66 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Zn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°.