Materials Data on TlCuHSeO5 by Materials Project

Abstract

CuTlHSeO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent TlO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with four equivalent TlO7 pentagonal bipyramids, corners with six equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent TlO7 pentagonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Se–O bond distances ranging from 1.66–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.