Materials Data on ZnSi(AgO2)2 by Materials Project

Abstract

Ag2ZnSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.36–2.48 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.37–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight AgO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight AgO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom.