Materials Data on CsNa2H3(SO4)3 by Materials Project
CsNa2H3(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.60 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.65 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.45 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one S6+ atom.