Materials Data on RePbBrO4 by Materials Project

Abstract

RePbO4Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are two shorter (2.54 Å) and one longer (2.75 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.96–3.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Br1- atom. The O–Br bond length is 3.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Pb2+, and two equivalent Br1- atoms. There are one shorter (3.46 Å) and one longer (3.58 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. Br1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and five O2- atoms.