Materials Data on YC3O8 by Materials Project

Abstract

YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.67 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the sixth O site, O is bonded in a distorted linear geometry to one Y and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a distorted linear geometry to one Y and one C atom.