Materials Data on CsK2AuO2 by Materials Project

Abstract

CsK2AuO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Cs–O bond lengths. K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.88 Å. Au1+ is bonded in a distorted linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+, four equivalent K1+, and one Au1+ atom to form a mixture of distorted corner, edge, and face-sharing OCsK4Au octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to one Cs1+, four equivalent K1+, and one Au1+ atom to form a mixture of distorted corner, edge, and face-sharing OCsK4Au octahedra. The corner-sharing octahedra tilt angles range from 1–60°.