Materials Data on Nb3S5 by Materials Project
Nb3S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Nb–S bond distances ranging from 2.42–2.54 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.53 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Nb–S bond distances ranging from 2.43–2.51 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.45–2.53 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.44–2.54 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.58 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.60 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted corner-sharing SNb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.33+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the twelfth S2- site, S2- is bonded to four Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifteenth S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms.