Materials Data on K2AgSbS4 by Materials Project

Abstract

K2AgSbS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.66 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the third 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 3.29–3.42 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.66 Å) Ag–S bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom.