Materials Data on K(CrS2)2 by Materials Project

Abstract

K(CrS2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(CrS2)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.09 Å. Cr+3.50+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.35 Å) and three longer (2.46 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Cr3 octahedra. The corner-sharing octahedral tilt angles are 39°.