Materials Data on K2Sb4S7O by Materials Project

K2Sb4S7O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one KS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of K–S bond distances ranging from 3.15–3.29 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent KS6 octahedra, edges with two equivalent KS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 24–89°. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the third Sb+3.50+ site, Sb+3.50+ 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 2.46–2.92 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.10 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three K1+, two Sb+3.50+, and two equivalent O2- atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded to two equivalent K1+ and two Sb+3.50+ atoms to form SK2Sb2 trigonal pyramids that share a cornercorner with one SK2Sb3 square pyramid, edges with two equivalent SK2Sb3 square pyramids, and an edgeedge with one SK2Sb2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+ and two Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded to two K1+ and three Sb+3.50+ atoms to form distorted SK2Sb3 square pyramids that share a cornercorner with one SK2Sb2 trigonal pyramid, an edgeedge with one SK2Sb3 square pyramid, and edges with two equivalent SK2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb+3.50+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three S2- atoms.