Materials Data on Cs5Si3AgO9 by Materials Project

Abstract

Cs5AgSi3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Cs–O bond lengths are 2.86 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Cs–O bond lengths are 2.80 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.48 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ag1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+ and two Si4+ atoms.