Materials Data on KAgCl3 by Materials Project

Abstract

KAgCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent AgCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.55–3.69 Å. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Cl bond lengths are 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.