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Title: Materials Data on CsBPb(IF2)2 by Materials Project

Abstract

CsBPb(IF2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four I1- and six F1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.09 Å. There are a spread of Cs–F bond distances ranging from 3.49–3.79 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. Pb2+ is bonded in a 8-coordinate geometry to four I1- and four F1- atoms. There are one shorter (3.17 Å) and three longer (3.18 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.90–2.92 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+,more » one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+, 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.« less

Publication Date:
Other Number(s):
mp-1004530
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; CsBPb(IF2)2; B-Cs-F-I-Pb
OSTI Identifier:
1305233
DOI:
10.17188/1305233

Citation Formats

The Materials Project. Materials Data on CsBPb(IF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305233.
The Materials Project. Materials Data on CsBPb(IF2)2 by Materials Project. United States. doi:10.17188/1305233.
The Materials Project. 2020. "Materials Data on CsBPb(IF2)2 by Materials Project". United States. doi:10.17188/1305233. https://www.osti.gov/servlets/purl/1305233. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1305233,
title = {Materials Data on CsBPb(IF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBPb(IF2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four I1- and six F1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.09 Å. There are a spread of Cs–F bond distances ranging from 3.49–3.79 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. Pb2+ is bonded in a 8-coordinate geometry to four I1- and four F1- atoms. There are one shorter (3.17 Å) and three longer (3.18 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.90–2.92 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+, 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.},
doi = {10.17188/1305233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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