Materials Data on Pb3BrO3 by Materials Project

Abstract

Pb6O6BrBr crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one Pb6O6Br sheet oriented in the (0, 1, 0) direction. In the Pb6O6Br sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.14 Å) and two longer (2.48 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to four O and one Br atom. All Pb–O bond lengths are 2.19 Å. The Pb–Br bond length is 2.76 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Br is bonded in a single-bond geometry to one Pb atom.