Materials Data on V3S5 by Materials Project
V3S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of V–S bond distances ranging from 2.32–2.42 Å. In the second V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.38 Å) and four longer (2.40 Å) V–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.