Materials Data on KCu2H2(SeO5)2 by Materials Project
KCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.83 Å) K–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (2.18 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cu+2.50+ atoms.