Materials Data on Pb2OF2 by Materials Project
Abstract
Pb2OF2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–76°. There are one shorter (2.47 Å) and one longer (2.55 Å) Pb–O bond lengths. There are two shorter (2.46 Å) and two longer (2.63 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.35 Å) and one longer (2.44 Å) Pb–O bond lengths. There are two shorter (2.59 Å) and two longer (2.73 Å) Pb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb2+ atoms to form OPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra and edges with four equivalent FPb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that sharemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1105787
- 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; Pb2OF2; F-O-Pb
- OSTI Identifier:
- 1651811
- DOI:
- https://doi.org/10.17188/1651811
Citation Formats
The Materials Project. Materials Data on Pb2OF2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651811.
The Materials Project. Materials Data on Pb2OF2 by Materials Project. United States. doi:https://doi.org/10.17188/1651811
The Materials Project. 2020.
"Materials Data on Pb2OF2 by Materials Project". United States. doi:https://doi.org/10.17188/1651811. https://www.osti.gov/servlets/purl/1651811. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651811,
title = {Materials Data on Pb2OF2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2OF2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–76°. There are one shorter (2.47 Å) and one longer (2.55 Å) Pb–O bond lengths. There are two shorter (2.46 Å) and two longer (2.63 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.35 Å) and one longer (2.44 Å) Pb–O bond lengths. There are two shorter (2.59 Å) and two longer (2.73 Å) Pb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb2+ atoms to form OPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra and edges with four equivalent FPb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra and corners with eight equivalent FPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four OPb4 tetrahedra and corners with eight equivalent FPb4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, corners with six OPb4 tetrahedra, and an edgeedge with one OPb4 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.},
doi = {10.17188/1651811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}