Materials Data on K3(VS2)5 by Materials Project

Abstract

K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.12–3.22 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 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.