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Title: Materials Data on CsB3PbF12 by Materials Project

Abstract

CsB3PbF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+more » atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-1004528
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsB3PbF12; B-Cs-F-Pb
OSTI Identifier:
1305232
DOI:
10.17188/1305232

Citation Formats

The Materials Project. Materials Data on CsB3PbF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305232.
The Materials Project. Materials Data on CsB3PbF12 by Materials Project. United States. doi:10.17188/1305232.
The Materials Project. 2020. "Materials Data on CsB3PbF12 by Materials Project". United States. doi:10.17188/1305232. https://www.osti.gov/servlets/purl/1305232. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305232,
title = {Materials Data on CsB3PbF12 by Materials Project},
author = {The Materials Project},
abstractNote = {CsB3PbF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom.},
doi = {10.17188/1305232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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