Materials Data on Rb2Cu3H2S3O14 by Materials Project

Abstract

Rb2Cu3H2S3O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one H1+ and four O2- atoms to form distorted CuHO4 trigonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one CuHO4 trigonal bipyramid. The Cu–H bond length is 1.61 Å. There are a spread of Cu–O bond distances ranging from 2.02–2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Cu2+ atoms. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuHO4 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuHO4 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one O2- atom.