Materials Data on Cs4Zr3S14 by Materials Project

Abstract

Cs4Zr3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, 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 Cs1+, one Zr4+, and one S+1.14- atom.