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Title: Materials Data on K2IrCBr5O by Materials Project

Abstract

K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.88 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Ir–O bond length is 2.09 Å. There are a spread of Ir–Br bond distances ranging from 2.43–2.53 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a linear geometry to one Ir3+ and one C2+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing BrK4Ir square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-648833
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; K2IrCBr5O; Br-C-Ir-K-O
OSTI Identifier:
1280837
DOI:
https://doi.org/10.17188/1280837

Citation Formats

The Materials Project. Materials Data on K2IrCBr5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280837.
The Materials Project. Materials Data on K2IrCBr5O by Materials Project. United States. doi:https://doi.org/10.17188/1280837
The Materials Project. 2020. "Materials Data on K2IrCBr5O by Materials Project". United States. doi:https://doi.org/10.17188/1280837. https://www.osti.gov/servlets/purl/1280837. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280837,
title = {Materials Data on K2IrCBr5O by Materials Project},
author = {The Materials Project},
abstractNote = {K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.88 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Ir–O bond length is 2.09 Å. There are a spread of Ir–Br bond distances ranging from 2.43–2.53 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a linear geometry to one Ir3+ and one C2+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing BrK4Ir square pyramids.},
doi = {10.17188/1280837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}