Materials Data on KBaNbS4 by Materials Project

Abstract

KBaNbS4 crystallizes in the orthorhombic Pnma 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 3.26–3.76 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.75 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Ba2+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Nb5+ atom.