Materials Data on Ba2YC2(O2F)3 by Materials Project

Abstract

Ba2YC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.62–2.86 Å. Y3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.57 Å. All Y–F bond lengths are 2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom.