Materials Data on Pb2CBr2O3 by Materials Project

Abstract

Pb2CO3Br2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pb2+ is bonded in a 1-coordinate geometry to four O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.77 Å. There are a spread of Pb–Br bond distances ranging from 3.17–3.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+, one C4+, and one Br1- atom. The O–Br bond length is 3.47 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to six equivalent Pb2+ and two equivalent O2- atoms.