Materials Data on TlCu2H(SeO5)2 by Materials Project

Abstract

Cu2TlH(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent SeO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.89 Å) and four longer (2.90 Å) Tl–O bond lengths. 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 three equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom.