Materials Data on KYbSiS4 by Materials Project

Abstract

KYbSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.87 Å. Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.00 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+, one Yb3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3YbSi trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, three equivalent Yb3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one Si4+ atom.