Materials Data on As3Pb2BrO6 by Materials Project

Abstract

Pb2As3O6Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. The Pb–Br bond length is 3.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are one shorter (2.36 Å) and two longer (2.41 Å) Pb–O bond lengths. There are two shorter (3.46 Å) and one longer (3.76 Å) Pb–Br bond lengths. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.80 Å) and one longer (1.89 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ and one Br1- atom. The O–Br bond length is 3.47 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. Br1- is bonded in a 5-coordinate geometry to four Pb2+ and one O2- atom.