Materials Data on Nb25S48 by Materials Project
Nb25S48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Nb+3.84+ sites. In the first Nb+3.84+ site, Nb+3.84+ 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 2.49–2.56 Å. In the second Nb+3.84+ site, Nb+3.84+ 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 12°. There are a spread of Nb–S bond distances ranging from 2.47–2.50 Å. In the third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.84+ site, Nb+3.84+ 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 2.48–2.56 Å. In the fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the seventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the eighth Nb+3.84+ site, Nb+3.84+ 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 11°. There are four shorter (2.48 Å) and two longer (2.49 Å) Nb–S bond lengths. In the ninth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.53 Å. In the tenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.45–2.52 Å. In the eleventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twelfth Nb+3.84+ site, Nb+3.84+ 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 2.48–2.56 Å. In the thirteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fourteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fifteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixteenth Nb+3.84+ site, Nb+3.84+ 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 13°. There are a spread of Nb–S bond distances ranging from 2.44–2.52 Å. In the seventeenth Nb+3.84+ site, Nb+3.84+ 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 eighteenth Nb+3.84+ site, Nb+3.84+ 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 nineteenth Nb+3.84+ site, Nb+3.84+ 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 twentieth Nb+3.84+ site, Nb+3.84+ 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 2.42–2.64 Å. In the twenty-first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.55 Å. In the twenty-second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the twenty-third Nb+3.84+ site, Nb+3.84+ 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 twenty-fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the twenty-fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-first S2- site, S2- is bonded to four Nb+3.84+ atoms to form edge-sharing SNb4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the forty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the forty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms.