Materials Data on K2Sb4S7 by Materials Project

Abstract

K2Sb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.78 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sb3+ atoms.