Materials Data on BaCuCO3F2 by Materials Project

Abstract

BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- and six equivalent F1- atoms to form a mixture of edge and face-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.85–2.97 Å. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. Both Cu–F bond lengths are 1.95 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 bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cu2+ atom.