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Title: Materials Data on Cs2Pd(IBr2)2 by Materials Project

Abstract

Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-543024
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; Cs2Pd(IBr2)2; Br-Cs-I-Pd
OSTI Identifier:
1266874
DOI:
10.17188/1266874

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2Pd(IBr2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266874.
Persson, Kristin, & Project, Materials. Materials Data on Cs2Pd(IBr2)2 by Materials Project. United States. doi:10.17188/1266874.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2Pd(IBr2)2 by Materials Project". United States. doi:10.17188/1266874. https://www.osti.gov/servlets/purl/1266874. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1266874,
title = {Materials Data on Cs2Pd(IBr2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.},
doi = {10.17188/1266874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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