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Title: Materials Data on ZrPb3F10 by Materials Project

Abstract

ZrPb3F10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.58–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.65 Å) Pb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29232
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; ZrPb3F10; F-Pb-Zr
OSTI Identifier:
1203613
DOI:
https://doi.org/10.17188/1203613

Citation Formats

The Materials Project. Materials Data on ZrPb3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203613.
The Materials Project. Materials Data on ZrPb3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1203613
The Materials Project. 2020. "Materials Data on ZrPb3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1203613. https://www.osti.gov/servlets/purl/1203613. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203613,
title = {Materials Data on ZrPb3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrPb3F10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.58–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.65 Å) Pb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms.},
doi = {10.17188/1203613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}