DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Bi2Pb3F12 by Materials Project

Abstract

Pb3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.90 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.23–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1-more » site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Pb2+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675831
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; Bi2Pb3F12; Bi-F-Pb
OSTI Identifier:
1282860
DOI:
https://doi.org/10.17188/1282860

Citation Formats

The Materials Project. Materials Data on Bi2Pb3F12 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282860.
The Materials Project. Materials Data on Bi2Pb3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1282860
The Materials Project. 2017. "Materials Data on Bi2Pb3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1282860. https://www.osti.gov/servlets/purl/1282860. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1282860,
title = {Materials Data on Bi2Pb3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.90 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.23–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Pb2+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom.},
doi = {10.17188/1282860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}