Materials Data on As3Pb5BrO12 by Materials Project

Abstract

Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.