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CsHF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.15 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one H1+ atom.
CsHF2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.17 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one H1+ atom.