Materials Data on BaPb2C2(O3F)2 by Materials Project

Abstract

BaPb2C2(O3F)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BaPb2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.91 Å. All Ba–F bond lengths are 3.08 Å. Pb2+ is bonded in a distorted single-bond geometry to six equivalent O2- and one F1- atom. All Pb–O bond lengths are 2.67 Å. The Pb–F bond length is 2.24 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Pb2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Pb2+ atom.