Materials Data on CeAgS2O9 by Materials Project

Abstract

CeAgS2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ce–O bond distances ranging from 1.84–2.56 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are one shorter (1.85 Å) and two longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom.