Materials Data on K2ZrS4 by Materials Project

Abstract

K2ZrS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of K–S bond distances ranging from 3.25–3.75 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of K–S bond distances ranging from 3.11–3.63 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.53–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 7-coordinate geometry to five K1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded to three equivalent K1+ and two equivalent Zr2+ atoms to form a mixture of distorted edge and corner-sharing SK3Zr2 trigonal bipyramids. In the third S1- site, S1- is bonded in a 6-coordinate geometry to four K1+, one Zr2+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Zr2+ atoms.