Materials Data on YC4NO9 by Materials Project

Abstract

YC4NO9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.86 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ 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. N1- is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 3.01–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Y3+, one C4+, and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one N1- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.