Materials Data on NbAg7S6 by Materials Project

Abstract

Ag7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share an edgeedge with one AgS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.31–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.77 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.66 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.79 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.85 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms.