U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr6Pb(OF11)2 by Materials Project
Abstract
Zr6Pb(OF11)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Zr–O bond length is 2.14 Å. There are a spread of Zr–F bond distances ranging from 2.12–2.53 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.08 Å. There are a spread of Zr–F bond distances ranging from 2.11–2.26 Å. Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.57 Å) and three longer (2.67 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215388
- 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; Zr6Pb(OF11)2; F-O-Pb-Zr
- OSTI Identifier:
- 1675911
- DOI:
- https://doi.org/10.17188/1675911
Citation Formats
The Materials Project. Materials Data on Zr6Pb(OF11)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675911.
The Materials Project. Materials Data on Zr6Pb(OF11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1675911
The Materials Project. 2020.
"Materials Data on Zr6Pb(OF11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1675911. https://www.osti.gov/servlets/purl/1675911. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1675911,
title = {Materials Data on Zr6Pb(OF11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Pb(OF11)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Zr–O bond length is 2.14 Å. There are a spread of Zr–F bond distances ranging from 2.12–2.53 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.08 Å. There are a spread of Zr–F bond distances ranging from 2.11–2.26 Å. Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.57 Å) and three longer (2.67 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1675911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}