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Title: Materials Data on Ir(SeBr3)3 by Materials Project

Abstract

IrSe3Br7(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two IrSe3Br7 clusters. In each IrSe3Br7 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.40–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and three Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.00 Å. There are seven inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the thirdmore » Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192469
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; Ir(SeBr3)3; Br-Ir-Se
OSTI Identifier:
1738795
DOI:
https://doi.org/10.17188/1738795

Citation Formats

The Materials Project. Materials Data on Ir(SeBr3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738795.
The Materials Project. Materials Data on Ir(SeBr3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1738795
The Materials Project. 2020. "Materials Data on Ir(SeBr3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1738795. https://www.osti.gov/servlets/purl/1738795. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738795,
title = {Materials Data on Ir(SeBr3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {IrSe3Br7(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two IrSe3Br7 clusters. In each IrSe3Br7 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.40–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and three Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.00 Å. There are seven inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1738795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}