Materials Data on NaYb3GeS7 by Materials Project

Abstract

NaYb3GeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form face-sharing NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.74–2.77 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.23 Å) Ge–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three Yb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom.