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DOE OSTI2020

Materials Data on CuPb2(OF)2 by Materials Project

CuPb2(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. Pb2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pb–O bond lengths are 2.70 Å. All Pb–F bond lengths are 2.57 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuPb2(OF)2 by Materials Project

CuF2(PbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuF2 sheets oriented in the (0, 0, 1) direction and two PbO sheets oriented in the (0, 0, 1) direction. In each CuF2 sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 2.02 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each PbO sheet, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗