Materials Data on RbCu2H3(SO5)2 by Materials Project

Abstract

RbCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.54 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 O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. 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 RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 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, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. 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 single-bond geometry to one Rb1+ and one S6+ atom.