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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbAg7S6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAg7S6 by Materials Project

Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first 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 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third 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 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 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 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh 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 2.51–2.77 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 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2AgS4 by Materials Project

Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗