Materials Data on BPb3O4F by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727181· OSTI ID:1727181

Pb3OBO3F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. There are one shorter (2.61 Å) and one longer (3.02 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–3.04 Å. The Pb–F bond length is 3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. F1- is bonded in a 5-coordinate geometry to five Pb2+ atoms.

• 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: 1727181
• Report Number(s): mp-1201056
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-F-O-Pb
BPb3O4F
crystal structure