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HCs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Cs–H bond lengths are 3.34 Å. H1- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
CsH3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H+0.33- atoms to form a mixture of face and edge-sharing CsH12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.22 Å) Cs–H bond lengths. H+0.33- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent H+0.33- atoms. Both H–H bond lengths are 1.24 Å.
HCs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing CsH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.22 Å. H1- is bonded to six equivalent Cs1+ atoms to form a mixture of corner and edge-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.