Materials Data on CsYC4O9 by Materials Project

Abstract

CsYC4O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.49 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom.