DOI: 10.17188/1717407
title: Materials Data on Rb2Cu4H5(SO5)4 by Materials Project

description: Rb2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.83–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.50 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. 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 four CuO6 octahedra and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Cu+2.25+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.25+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu+2.25+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Cu+2.25+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom.