Materials Data on Rb4Hf3S14 by Materials Project

Abstract

Rb4Hf3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.39–4.02 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven S+1.14- atoms to form distorted HfS7 pentagonal bipyramids that share an edgeedge with one HfS7 pentagonal bipyramid and a faceface with one HfS8 hexagonal bipyramid. There are a spread of Hf–S bond distances ranging from 2.44–2.77 Å. In the second Hf4+ site, Hf4+ is bonded to eight S+1.14- atoms to form distorted face-sharing HfS8 hexagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.56–2.69 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.10 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Hf4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.11 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Hf4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Hf4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom.