Materials Data on RbCu2H3(SeO5)2 by Materials Project

Abstract

RbCu2H3(SeO5)2 crystallizes in the monoclinic C2/m 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 equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.91–3.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 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 1.93–2.41 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 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 47–52°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cu2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cu2+, and one Se6+ atom.