Materials Data on Rb2HfS4 by Materials Project

Abstract

Rb2HfS4 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 7-coordinate geometry to seven S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.88 Å. Hf4+ is bonded to six S+1.50- atoms to form distorted edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 7-coordinate geometry to five Rb1+, one Hf4+, and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 6-coordinate geometry to four Rb1+, one Hf4+, and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Hf4+ atoms. In the fourth S+1.50- site, S+1.50- is bonded to three equivalent Rb1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SRb3Hf2 trigonal bipyramids.