Materials Data on As3Pb5ClO12 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280522· OSTI ID:1280522

Pb5(AsO4)3Cl 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 six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.18 Å. Both Pb–Cl bond lengths are 3.20 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 2.57–3.00 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280522
• Report Number(s): mp-645291
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cl-O-Pb
As3Pb5ClO12
crystal structure