Materials Data on K2CoP2(H3O4)2 by Materials Project

Abstract

K2CoP2(H3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H+0.33+ and six O2- atoms. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PHO3 tetrahedra. There are four shorter (2.08 Å) and two longer (2.19 Å) Co–O bond lengths. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.43 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H+0.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Co2+, and one P5+ atom.