Materials Data on CaRe3H9(S2O3)2 by Materials Project

Abstract

CaRe3H9(S2O3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one CaRe3H9(S2O3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Ca–O bond lengths. Re3+ is bonded to four S2- and one O2- atom to form distorted edge-sharing ReS4O square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–O bond length is 2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Re3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.