Materials Data on K2CoH2(SeO5)2 by Materials Project

Abstract

K2CoH2(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.