Materials Data on KBS2 by Materials Project

Abstract

KBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.