Materials Data on Rb2ZrS4 by Materials Project

Abstract

Rb2ZrS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.73 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 2.52–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr2+ atoms. In the second S1- site, S1- is bonded in a 7-coordinate geometry to five Rb1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the third S1- site, S1- is bonded to three equivalent Rb1+ and two equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Zr2 trigonal bipyramids. In the fourth S1- site, S1- is bonded in a 6-coordinate geometry to four Rb1+, one Zr2+, and one S1- atom.