Materials Data on Ag6Ge(S2Cl)2 by Materials Project

Abstract

Ag6Ge(S2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Ag–S bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.95 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.92 Å. There are one shorter (2.66 Å) and one longer (3.29 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Cl1- atoms to form distorted AgS4Cl2 octahedra that share edges with two equivalent AgS4Cl2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.55 Å) and two longer (3.18 Å) Ag–S bond lengths. Both Ag–Cl bond lengths are 3.06 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (2.72 Å) and one longer (3.19 Å) Ag–Cl bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Cl2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ag1+ atoms.