Materials Data on K3Ag9(SbS3)4 by Materials Project

Abstract

K3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.38 Å) and four longer (3.54 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.65 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.82 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two K1+, four Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two K1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ag1+, and one Sb3+ atom.