Materials Data on BPb3O4F by Materials Project
Abstract
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 geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201056
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BPb3O4F; B-F-O-Pb
- OSTI Identifier:
- 1727181
- DOI:
- https://doi.org/10.17188/1727181
Citation Formats
The Materials Project. Materials Data on BPb3O4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1727181.
The Materials Project. Materials Data on BPb3O4F by Materials Project. United States. doi:https://doi.org/10.17188/1727181
The Materials Project. 2020.
"Materials Data on BPb3O4F by Materials Project". United States. doi:https://doi.org/10.17188/1727181. https://www.osti.gov/servlets/purl/1727181. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1727181,
title = {Materials Data on BPb3O4F by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1727181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}