Materials Data on Ag9Ge2IO8 by Materials Project

Abstract

Ag9Ge2O8I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.32 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- and two equivalent I1- atoms. Both Ag–O bond lengths are 2.16 Å. Both Ag–I bond lengths are 3.50 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.26–2.42 Å. The Ag–I bond length is 3.54 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- and two equivalent I1- atoms. Both Ag–O bond lengths are 2.21 Å. Both Ag–I bond lengths are 3.51 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form OAg3Ge tetrahedra that share corners with nine OAg3Ge tetrahedra and an edgeedge with one IAg10 cuboctahedra. In the second O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted OAg3Ge tetrahedra that share a cornercorner with one IAg10 cuboctahedra, corners with eight OAg3Ge tetrahedra, and an edgeedge with one IAg10 cuboctahedra. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form OAg3Ge tetrahedra that share corners with eight OAg3Ge tetrahedra and edges with two equivalent IAg10 cuboctahedra. I1- is bonded to ten Ag1+ atoms to form distorted IAg10 cuboctahedra that share corners with two equivalent IAg10 cuboctahedra, corners with four equivalent OAg3Ge tetrahedra, edges with two equivalent IAg10 cuboctahedra, and edges with ten OAg3Ge tetrahedra.