Materials Data on KLaSiS4 by Materials Project

Abstract

KLaSiS4 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 3.34–3.50 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.48 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one La3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing SK3LaSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, three equivalent La3+, and one Si4+ atom.